Exact Mass: 221.127654
Exact Mass Matches: 221.127654
Found 500 metabolites which its exact mass value is equals to given mass value 221.127654,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Carbofuran
CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7935; ORIGINAL_PRECURSOR_SCAN_NO 7933 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3474; ORIGINAL_PRECURSOR_SCAN_NO 3473 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7945; ORIGINAL_PRECURSOR_SCAN_NO 7944 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3475; ORIGINAL_PRECURSOR_SCAN_NO 3474 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7942; ORIGINAL_PRECURSOR_SCAN_NO 7940 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3451; ORIGINAL_PRECURSOR_SCAN_NO 3450 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7941; ORIGINAL_PRECURSOR_SCAN_NO 7940 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7946; ORIGINAL_PRECURSOR_SCAN_NO 7943 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3456; ORIGINAL_PRECURSOR_SCAN_NO 3455 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3454; ORIGINAL_PRECURSOR_SCAN_NO 3452 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3511; ORIGINAL_PRECURSOR_SCAN_NO 3510 CONFIDENCE standard compound; INTERNAL_ID 779; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7918; ORIGINAL_PRECURSOR_SCAN_NO 7917 D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor Systemic agricultural insecticide, acaricide and nematocid CONFIDENCE Reference Standard (Level 1); INTERNAL_ID 1084 CONFIDENCE standard compound; EAWAG_UCHEM_ID 3040 D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
N-Acetyl-D-glucosamine
N-Acetyl-D-Glucosamine (N-acetlyglucosamine) is a monosaccharide derivative of glucose. Chemically it is an amide between glucosamine and acetic acid. A single N-acetlyglucosamine moiety linked to serine or threonine residues on nuclear and cytoplasmic proteins -O-GlcNAc, is an ubiquitous post-translational protein modification. O-GlcNAc modified proteins are involved in sensing the nutrient status of the surrounding cellular environment and adjusting the activity of cellular proteins accordingly. O-GlcNAc regulates cellular responses to hormones such as insulin, initiates a protective response to stress, modulates a cells capacity to grow and divide, and regulates gene transcription. In humans, it exists in skin, cartilage and blood vessel as a component of hyaluronic acid, and bone tissue, cornea and aorta as a component of keratan sulfate. (PMID 16237703). Monomer of Chitinand is also in the exopolysaccharide from blue-green alga Cyanospira capsulata (CCD) N-Acetyl-D-Glucosamine (N-Acetyl-2-amino-2-deoxy-D-glucose) is a monosaccharide derivative of glucose.
Metaxalone
Metaxalone (marketed by King Pharmaceuticals under the brand name Skelaxin) is a muscle relaxant used to relax muscles and relieve pain caused by strains, sprains, and other musculoskeletal conditions. Its exact mechanism of action is not known, but it may be due to general central nervous system depression. It is considered to be a moderately strong muscle relaxant, with relatively low incidence of side effects. Skelaxin comes in an 800 mg scored tablet. It previously came in both 400 mg and 800 mg tablets. The 400 mg tablet has been discontinued. Possible side effects include nausea, vomiting, drowsiness and CNS side effects such as dizziness, headache, and irritability. D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D000890 - Anti-Infective Agents > D023303 - Oxazolidinones CONFIDENCE standard compound; EAWAG_UCHEM_ID 3127
Dihydrozeatin
Dihydrozeatin (CAS: 23599-75-9) belongs to the class of organic compounds known as 6-alkylaminopurines. 6-Alkylaminopurines are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Dihydrozeatin is an intermediate in zeatin biosynthesis. It is converted from dihydrozeatin riboside and is then converted into dihydrozeatin-O-glucoside via glycosyltransferases (EC 2.4.1.- ). Dihydrozeatin is a very strong basic compound (based on its pKa). D006133 - Growth Substances > D010937 - Plant Growth Regulators > D003583 - Cytokinins
Procarbazine
C12H19N3O (221.15280439999998)
Procarbazine is only found in individuals that have used or taken this drug. It is an antineoplastic agent used primarily in combination with mechlorethamine, vincristine, and prednisone (the MOPP protocol) in the treatment of Hodgkins disease. [PubChem]The precise mode of cytotoxic action of procarbazine has not been clearly defined. There is evidence that the drug may act by inhibition of protein, RNA and DNA synthesis. Studies have suggested that procarbazine may inhibit transmethylation of methyl groups of methionine into t-RNA. The absence of functional t-RNA could cause the cessation of protein synthesis and consequently DNA and RNA synthesis. In addition, procarbazine may directly damage DNA. Hydrogen peroxide, formed during the auto-oxidation of the drug, may attack protein sulfhydryl groups contained in residual protein which is tightly bound to DNA. L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XB - Methylhydrazines C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents
Amidino-scyllo-inosamine
C7H15N3O5 (221.10116599999998)
Dioscorine
Dioscorine is found in root vegetables. Dioscorine is an alkaloid from the tubers of wild yam Dioscorea hispid
Neurogard
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D020011 - Protective Agents
Cgp 28014
C12H19N3O (221.15280439999998)
N-acetylglucosamine/N-acetylgalactosamine
N-Acetylgalactosamine, also known as GalNAc, belongs to the class of organic compounds known as N-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an N-acyl group. N-Acetylgalactosamine is also classified as an amino sugar derivative of galactose. In humans GalNAc functions as the terminal carbohydrate forming the antigen of blood group A. GalNAc is typically the first monosaccharide that connects serine or threonine during protein O-glycosylation and the formation of glycoproteins. This is often referred to as mucin-type O-glycosylation, as the mucins (a class of a family of high molecular weight, heavily glycosylated proteins produced by epithelial tissues in most animals which have an ability to form gels) are heavily O-GalNAc modified. Interestingly, mammals have genes encoding for approximately 20 different polypeptide-N-acetylgalactosaminyltransferases (ppGalNAcTs), all of which transfer GalNAc from UDP-GalNAc to a hydroxyl-containing amino acids such as serine or threonine. N- O-GalNAc-containing glycoproteins appear to play a variety of essential roles. Among these is the ability of the mucins to hydrate and protect tissues by trapping bacteria. These O-glycans can also significantly alter the conformation of the protein and on the heavily modified proteins may protect the polypeptide from proteolytic digestion. O-GalNAc structures also appear to play an essential role in sperm–egg interactions. From a pathophysiological perspective, O-GalNAc modification appears to play a critical role in the immune system, cell–cell interactions, and cancer. N-Acetylgalactosamine is an important constituent of brain heteropolysaccharides (glycoproteins). The concentration of the N-acetylgalactosamine-containing glycoproteins in the 3-year-old cerebral gray matter from human brain is 7-15 times greater than in 8-year old tissue and 15-30 times greater than in 72-year-old tissue. Outside of the human body, N-Acetylgalactosamine has been detected, but not quantified in, several different foods, such as prickly pears, italian sweet red peppers, wheats, silver lindens, and sour cherries. This could make N-acetylgalactosamine a potential biomarker for the consumption of these foods. N-acetylgalactosamine, also known as alpha-galnac or tn, is a member of the class of compounds known as N-acyl-alpha-hexosamines. N-acyl-alpha-hexosamines are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. N-acetylgalactosamine is soluble (in water) and a very weakly acidic compound (based on its pKa). N-acetylgalactosamine can be found in a number of food items such as colorado pinyon, common bean, mulberry, and jostaberry, which makes N-acetylgalactosamine a potential biomarker for the consumption of these food products. N-acetylgalactosamine can be found primarily in feces and saliva, as well as throughout most human tissues. N-Acetylgalactosamine (GalNAc), is an amino sugar derivative of galactose . D-N-Acetylgalactosamine is an endogenous metabolite.
beta-N-Acetylglucosamine
beta-N-Acetylglucosamine is an acylaminosugar, which is an organic compound containing a sugar linked to a chain through an N-acyl group. This compound is water-soluble. Glycosylation with beta-N-acetylglucosamine is one of the most common post-translational modifications. All animals and plants dynamically attach and remove beta-N-acetylglucosamine at serine and threonine residues on myriad nuclear and cytoplasmic proteins. beta-N-Acetylglucosamine cycling, which is tightly regulated by the concerted actions of two highly-conserved enzymes, serves as a nutrient and stress sensor. Proteins glycosylated with beta-N-acetylglucosamine can be found in almost every intracellular compartment and almost every functional class (PMID: 17460662).
N-Acetyl-b-D-galactosamine
N-acetyl-β-d-galactosamine, also known as 2-acetamido-2-deoxy-beta-D-galactopyranoside or 2-deoxy-2-acetamido-B-D-galactopyranose, is a member of the class of compounds known as N-acyl-alpha-hexosamines. N-acyl-alpha-hexosamines are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. N-acetyl-β-d-galactosamine is soluble (in water) and a very weakly acidic compound (based on its pKa). N-acetyl-β-d-galactosamine can be found in a number of food items such as opium poppy, watercress, lemon verbena, and green bean, which makes N-acetyl-β-d-galactosamine a potential biomarker for the consumption of these food products. N-Acetyl-b-D-galactosamine is an oligosaccharide residue found in the lining and glandular epithelium, the stroma and the vessels (capillary and large vessels of the human postmenopausal endometrium. (PMID: 8930627). It is suspected that N-Acetyl-b-D-galactosamine is a molecule that binds to IgA in the glomerular mesangium in Henoch-Schoenlein purpura associated nephropathy (the most common vasculitis of childhood). (PMID: 10732728).
Hydrocotarnine
Hydrocotarnine is an alkaloid from opium (Papaver somniferum). Alkaloid from opium (Papaver somniferum). Hydrocotarnine is a Cbl inhibitor, and results in inflammasome-mediated IL-18 secretion in colitis. Hydrocotarnine increases expression of GLUT1 and cellular glucose uptake in glycolytic metabolism. Hydrocotarnine acts as an agent that provides analgesic effect in cancer research[1][2][3].
2'-Deoxysepiapterin
2-Deoxysepiapterin is a metabolite of the catabolism of tetrahydrobiopterin, present in variable amounts in various human biofluids (blood, urine, feces) and tissues (kidney, liver, adrenal, brain, and blood). (PMID 6638488, 7356152, 7374483) 2-Deoxysepiapterin can also be degraded or catabolized by microorganisms located within the cecal contents (PMID 7469409) [HMDB] 2-Deoxysepiapterin is a metabolite of the catabolism of tetrahydrobiopterin, present in variable amounts in various human biofluids (blood, urine, feces) and tissues (kidney, liver, adrenal, brain, and blood). (PMID 6638488, 7356152, 7374483) 2-Deoxysepiapterin can also be degraded or catabolized by microorganisms located within the cecal contents (PMID 7469409).
N,N,O-Tridesmethyltramadol
N,N,O-Tridesmethyltramadol is a metabolite of tramadol. Tramadol hydrochloride (trademarked as Conzip, Ryzolt, Ultracet, Ultram in the USA; Ralivia and Zytram XL in Canada) is a centrally-acting synthetic analgesic used to treat moderate to moderately-severe pain. The drug has a wide range of applications, including treatment of rheumatoid arthritis, restless legs syndrome, and fibromyalgia. It was launched and marketed as Tramal by the German pharmaceutical company Grnenthal GmbH in 1977 (Wikipedia).
Neurogard
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents D020011 - Protective Agents
N'-(1,6-Dihydro-6-oxo-2-pyridinyl)-N,N-dipropylmethanimidamide
C12H19N3O (221.15280439999998)
Formetanate
C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor
Ibuproxam
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
p-Hydroxyphenylethylbiguanide
D007004 - Hypoglycemic Agents > D001645 - Biguanides
N-Methylcorydaldine
N-methylcorydaldine is a quinolone. It has a role as a metabolite. N-Methylcorydaldine is a natural product found in Thalictrum fendleri, Hernandia nymphaeifolia, and other organisms with data available. A natural product found in Arcangelisia gusanlung. relative retention time with respect to 9-anthracene Carboxylic Acid is 0.800 relative retention time with respect to 9-anthracene Carboxylic Acid is 0.796
4-[(1-Ethynylcyclohexyl)amino]-4-oxobut-2-enoic acid
3-Fluoro-α-pyrrolidinopropiophenone
C13H16FNO (221.12158579999996)
4-fluoro-?-pyrrolidinopropiophenone
C13H16FNO (221.12158579999996)
Mexiletine acetate
CONFIDENCE Tentative identification: most likely structure (Level 3); INTERNAL_ID 901 INTERNAL_ID 901; CONFIDENCE Tentative identification: most likely structure (Level 3)
3,4-Dihydro-8-hydroxy-6,7-dimethoxy-1-methylisoquinoline
N-(2-Hydroxyethyl)-N-methy-p-hyxycinnamamide|N-2-Hydroxyethyl-N-methyl-trans-p-hydroxyzimtsaeureamid
5-hydroxy-5((E,E)-6-methyl-2,4-octadienyl)-3-pyrrolin-2-one|Axinellamide
2-ethyl-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol
2,6-diisopropenyl-1-methoxy-2,3,5,6-tetrahydro-1H-imidazo[1,2-a]imidazole|Isoalchornein|Isoalchorneine
C12H19N3O (221.15280439999998)
3-butoxymethyl-5,6,7,8-tetrahydro-8-indolizinone|kinganone
2-(5-Hydroxymethyl-2-formylpyrrol-1-yl)-3-methylpentanoic acid lactone|2-<2-formyl-5-(hydroxymethyl)-1-pyrrolyl>-3-methylpentanoic acid lactone
3,4-Dihydro-8-oxylato-6,7-dimethoxy-2-methylisoquinolinium
6,7-dimethoxy-1-methyl-3,4-dihydroquinolin-2(1H)-one
2-[Methyl(2,6-dimethylphenyl)amino]propionic acid methyl ester
1,2,3,4-Tetrahydro-7,8-dimethoxy-1,2-dimethylisoquinoline
1,2,3,4-Tetrahydro-8-hydroxy-6-methoxy-1,2,3-trimethylisoquinoline
(E)-omega-(methylsulfanyl)octyl-thiohydroximate
C9H19NOS2 (221.09080039999998)
N-hydroxytetrahomomethionine
An N-hydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position.
carbofuran
D018377 - Neurotransmitter Agents > D018678 - Cholinergic Agents > D002800 - Cholinesterase Inhibitors D000890 - Anti-Infective Agents > D000977 - Antiparasitic Agents > D000871 - Anthelmintics C471 - Enzyme Inhibitor > C47792 - Acetylcholinesterase Inhibitor D010575 - Pesticides > D007306 - Insecticides D004791 - Enzyme Inhibitors D016573 - Agrochemicals
Dihydrozeatin
A 6-alkylaminopurine that is 7H-purin-6-amine where one of the hydrogens of the amino group is replaced by a 4-hydroxy-3-methylbutyl group. It is an intermediate in the zeatin biosynthesis. D006133 - Growth Substances > D010937 - Plant Growth Regulators > D003583 - Cytokinins
procarbazine
C12H19N3O (221.15280439999998)
L - Antineoplastic and immunomodulating agents > L01 - Antineoplastic agents > L01X - Other antineoplastic agents > L01XB - Methylhydrazines C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent D000970 - Antineoplastic Agents
Hydrocotarnine
Annotation level-1 Hydrocotarnine is a Cbl inhibitor, and results in inflammasome-mediated IL-18 secretion in colitis. Hydrocotarnine increases expression of GLUT1 and cellular glucose uptake in glycolytic metabolism. Hydrocotarnine acts as an agent that provides analgesic effect in cancer research[1][2][3].
Acetoacet-p-phenetidide
CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3475; ORIGINAL_PRECURSOR_SCAN_NO 3474 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX502; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3403; ORIGINAL_PRECURSOR_SCAN_NO 3402 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3456; ORIGINAL_PRECURSOR_SCAN_NO 3455 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3474; ORIGINAL_PRECURSOR_SCAN_NO 3473 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3454; ORIGINAL_PRECURSOR_SCAN_NO 3452 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3511; ORIGINAL_PRECURSOR_SCAN_NO 3510 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7918; ORIGINAL_PRECURSOR_SCAN_NO 7917 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7945; ORIGINAL_PRECURSOR_SCAN_NO 7944 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7942; ORIGINAL_PRECURSOR_SCAN_NO 7940 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7946; ORIGINAL_PRECURSOR_SCAN_NO 7943 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7935; ORIGINAL_PRECURSOR_SCAN_NO 7933 CONFIDENCE standard compound; INTERNAL_ID 1001; DATASET 20200303_ENTACT_RP_MIX507; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7941; ORIGINAL_PRECURSOR_SCAN_NO 7940
ethyl 2-amino-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carboxylate
2-amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-C]pyridine-3-carbonitrile
3-(TRIFLUOROMETHYL)PHENYLTRIMETHYLAMMONIUM HYDROXIDE
Ethyl 6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
4-Piperidine carboxylic acid t-butyl ester hydrochloride
C10H20ClNO2 (221.11824900000002)
(2S)-3-(Dimethylamino)-1-(3-methoxyphenyl)-2-methyl-1-propanone
3,4,5-tris(trideuteriomethoxy)benzoic acid
C10H3D9O5 (221.12496480200002)
methyl 6-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylate
TERT-BUTYL N-[2-HYDROXY-1,1-BIS(HYDROXYMETHYL)-ETHYL]CARBAMATE
Spiro[indene-1,4-piperidine] hydrochloride
C13H16ClN (221.09712059999998)
2-NAPHTHALENECARBOXYLIC ACID, 2-AMINO-1,2,3,4-TETRAHYDRO-8-METHOXY-
TERT-BUTYL 2-(PYRIDIN-2-YLMETHYLENE)HYDRAZINECARBOXYLATE
(5R)-5-(hydroxymethyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
[6-(4-METHYLPIPERAZIN-1-YL)PYRIDIN-3-YL]BORONIC ACID
3-cyclohexyl-d-alanine methyl ester hydrochloride
C10H20ClNO2 (221.11824900000002)
Benzoic acid, 4-[(1S)-1-aminoethyl]-, 1,1-dimethylethyl ester
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
ETHYL 6-HYDROXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLATE
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-ol
ETHYL1-TERT-BUTYL-5-CYANO-1H-PYRAZOLE-4-CARBOXYLATE
N-[1-(Hydroxymethyl)cyclopropyl]carbamic acid phenylmethyl ester
[4-(2,2-dimethylpropanoylamino)phenyl]boronic acid
1H-Imidazole-1-carboxamide,N-cyclohexyl-2-ethyl-(9CI)
C12H19N3O (221.15280439999998)
Neptamustine
C8H16ClN3O2 (221.09309860000002)
C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent
ethyl 7-methyl-3,4-dihydro-2h-1,4-benzoxazine-2-carboxylate
Ethyl trans-2-(4-Aminocyclohexyl)acetate Hydrochloride
C10H20ClNO2 (221.11824900000002)
4-AMINOMETHYL-2-(4-METHYL-PIPERAZIN-1-YL)-PHENOL
C12H19N3O (221.15280439999998)
Pyrrolidine, 2-(1Z)-1-butenyl-1-(trifluoroacetyl)- (9CI)
2-[4-(tetrahydro-2H-pyran-2-yloxy)phenyl]ethan-1-amine
4-methoxy-3-(4-methylpiperazin-1-yl)aniline
C12H19N3O (221.15280439999998)
ethyl 3-(cyclopentylamino)propanoate hydrochloride
C10H20ClNO2 (221.11824900000002)
Thiourea, N-(2,3-dihydro-4-methyl-1H-indol-1-yl)-N-methyl- (9CI)
4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid
(3-aminomethyl-phenyl)-acetic acid tert-butyl ester
(+)-3-HYDROXYLAMINO ISOBORNEOL HYDROCHLORIDE
C10H20ClNO2 (221.11824900000002)
tert-Butyl piperidine-3-carboxylate
C10H20ClNO2 (221.11824900000002)
2-AMINO-6-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID
ETHYL 3-(PIPERIDIN-4-YL)PROPANOATE HYDROCHLORIDE
C10H20ClNO2 (221.11824900000002)
[5-(4-methylpiperazin-1-yl)pyridin-3-yl]boronic acid
2-Methyl-3-[(phenylmethyl)amino]propanoic acid ethyl ester
3-(2,4-DIOXO-1,3-DIAZASPIRO[4.5]DEC-3-YL)PROPANENITRILE
3,6,6-TRIMETHYL-4-OXO-4,5,6,7-TETRAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID
1H-Pyrrole-3-carboxylicacid,1-cyclohexyl-2,5-dimethyl-(9CI)
N-[2-(3,4-Dihydroxyphenyl)ethyl]-2-methyl-2-Propenamide
3,4-DIHYDRO-7-FLUOROSPIRO[CHROMENE-2,4-PIPERIDINE
C13H16FNO (221.12158579999996)
1-(4-FLUOROPHENETHYL)PIPERIDIN-4-ONE
C13H16FNO (221.12158579999996)
2-CYCLOPROPYLMETHOXY-3-TRIMETHYLSILANYL-PYRIDINE
C12H19NOSi (221.12358439999997)
2,2-Dimethyl-4-(trimethoxysilyl)-1-butanamine
C9H23NO3Si (221.14471279999998)
2-(5-(2-(2-METHYL-1H-IMIDAZOL-1-YL)ETHYL)-1,3,4-OXADIAZOL-2-YL)ETHANAMINE
1-Piperidinepropanoicacid, a-methyl-, methyl ester,hydrochloride (1:1)
C10H20ClNO2 (221.11824900000002)
6-(1-Piperazinyl)-3-pyridinecarboxylic acid methyl ester
(3S,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
1-(6-methylpyrazin-2-yl)piperidine-3-carboxylic acid
1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid
Butanoic acid, 4-[(3-ethylphenyl)amino]-4-oxo- (9CI)
METHYL 4-(PIPERIDIN-1-YL)BUTANOATE HYDROCHLORIDE
C10H20ClNO2 (221.11824900000002)
(4-(4-METHOXYPHENYL)TETRAHYDRO-2H-PYRAN-4-YL)METHANAMINE
6-(2-PIPERIDYLETHOXY)-3-PYRIDYLAMINE
C12H19N3O (221.15280439999998)
4-(phenylethynyl)piperidine hydrochloride
C13H16ClN (221.09712059999998)
2-HYDROXY-ETHANESULFONICACIDDIMETHYLAMIDE
C10H20ClNO2 (221.11824900000002)
2-Methoxy-4-(4-methylpiperazin-1-yl)aniline
C12H19N3O (221.15280439999998)
Ethyl 4-Ethyl-4-piperidinecarboxylate Hydrochloride
C10H20ClNO2 (221.11824900000002)
2-(4-(4-Aminophenyl)piperazin-1-yl)ethanol
C12H19N3O (221.15280439999998)
3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)aniline(SALTDATA: FREE)
2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethanol
C12H19N3O (221.15280439999998)
7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one
Pyrido[3,4-d]pyridazine-3(4H)-carboximidamide, 4,8-dihydroxy-7-methyl- (9CI)
1-benzyl-1-methyl-1,2-dihydropyridin-1-ium chloride
C13H16ClN (221.09712059999998)
6-(2-amino-1-hydroxypropan-2-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
4,5,6,7-tetrahydro-3-methyl-4-oxo-indole-2-carboxylicaciethylester
3-(4-FLUORO-PHENYL)-8-AZA-BICYCLO[3.2.1]OCTAN-3-OL
C13H16FNO (221.12158579999996)
N-Ethyl-3-trimethoxysilyl-2-methylpropanamine
C9H23NO3Si (221.14471279999998)
(4s,5s)-(+)-2,2-dimethyl-5-methylamino-4-phenyl-1,3-dioxane
tert-Butyl 2-piperidinecarboxylate
C10H20ClNO2 (221.11824900000002)
(5S)-5-(Hydroxymethyl)-3-[(1R)-1-phenylethyl]-2-oxazolidinone
ETHYL 3-[3-(AMINOMETHYL)PHENYL]-2-METHYLPROPIONATE
1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboximidamide,hydrochloride
C8H16ClN3O2 (221.09309860000002)
3-(dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one
N-Ethyl-N-methylcarbamic acid 3-acetylphenyl ester
2-(1-Piperazinyl)-3-pyridinecarboxylic acid methyl ester
3-Methoxy-4-(4-methyl-1-piperazinyl)aniline
C12H19N3O (221.15280439999998)
(4-Methoxy-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
(3R,4S)-4-(3-Methoxyphenyl)pyrrolidine-3-carboxylic acid
2-(4-METHYL-PIPERIDIN-1-YL)-PYRIMIDINE-5-CARBOXYLIC ACID
1-acetyl-4-pyrrolidin-1-ylpiperidine-4-carbonitrile(SALTDATA: FREE)
C12H19N3O (221.15280439999998)
(3S,4R)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
ETHYL 6-METHYL-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-2-CARBOXYLATE
1-(3-Nitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone
4-(2-Aminoethyl)benzoic acid-1,1-dimethylethyl ester
ETHYL 4-METHYL-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZINE-2-CARBOXYLATE
1-[4-(ETHYLAMINO)-2-HYDROXY-3-PROPYLPHENYL]ETHAN-1-ONE
Boronic acid, [3-(4-morpholinylmethyl)phenyl]- (9CI)
N-tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine N-oxide
C12H19N3O (221.15280439999998)
2-{[3-(Dimethylamino)propyl]amino}-6-fluorobenzonitrile
C12H16FN3 (221.13281879999997)
4H-Pyrido[1,2-a]pyrimidine-3-carboxamide, 1,6,7,8-tetrahydro-1,6-dimethyl-4-oxo-
[4-(1,3,2-Dioxaborolan-2-yloxy)methyl]benzamidine
C10H14BN2O3+ (221.10974240000002)
ibuproxam
M - Musculo-skeletal system > M01 - Antiinflammatory and antirheumatic products > M01A - Antiinflammatory and antirheumatic products, non-steroids > M01AE - Propionic acid derivatives C78272 - Agent Affecting Nervous System > C241 - Analgesic Agent > C2198 - Nonnarcotic Analgesic D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D002491 - Central Nervous System Agents > D000700 - Analgesics D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents
(2S)-2-(hydroxyamino)-8-(methylsulfanyl)octanoic acid
2-[(2S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine
C7H15N3O5 (221.10116599999998)
6-Acetyl-2-amino-3,4a,7,8-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one
N-(1,6-Dihydro-6-oxo-2-pyridinyl)-N,N-dipropylmethanimidamide
C12H19N3O (221.15280439999998)
Dizocilpine
D018377 - Neurotransmitter Agents > D018683 - Excitatory Amino Acid Agents > D018691 - Excitatory Amino Acid Antagonists D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents C78272 - Agent Affecting Nervous System > C264 - Anticonvulsant Agent D020011 - Protective Agents
N-[2-(4-hydroxyphenyl)-2-oxoethyl]butanamide
A natural product found in Cystobacter ferrugineus.
3-Phenylpropanoic acid 2-(dimethylamino)ethyl ester
(1S)-N-(1-Phenylethyl)-3-hydroxy-2,2-dimethylpropanamide
METAXALONE
D018373 - Peripheral Nervous System Agents > D009465 - Neuromuscular Agents C78281 - Agent Affecting Musculoskeletal System > C29696 - Muscle Relaxant D000890 - Anti-Infective Agents > D023303 - Oxazolidinones
2-Amino-4-oxo-6-acetyl-7,8-dihydro-3H,9H-pyrimidodiazepine
A member of the class of pyrimidodiazepine 3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one bearing amino and acetyl substituents at positions 2 and 6 respectively.
1-Guanidino-1-deoxy-scyllo-inositol
C7H15N3O5 (221.10116599999998)
JNJ-39758979
JNJ-39758979 is a selective, orally active, and high-affinity histamine H4 receptor antagonist with Kis of 12.5, 5.3, and 25 nM for human, mouse, and monkey histamine H4 receptor, respectively. JNJ-39758979 functionally antagonizes histamine-induced cAMP inhibition with a pA2 of 7.9 in transfected cells. JNJ-39758979 shows good anti-inflammatory and antipruritic activity[1][2].
(1s,4r,5r,9r)-4,5,12-trimethyl-6-oxa-12-azatricyclo[7.2.1.0²,⁷]dodec-2(7)-en-3-one
(2s,4s)-4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid
(1r,7ar)-7-methylidene-hexahydropyrrolizin-1-yl (2z)-2-methylbut-2-enoate
8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl (2e)-2-methylbut-2-enoate
(1r,2s,7s,14r)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.0¹,⁹.0²,⁶]tetradec-9-en-11-one
(1s,2s,7r,14r)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.0¹,⁹.0²,⁶]tetradec-9-en-11-one
6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-8-ol
(1s,4s,6r,8s,9r)-3,6-dimethyl-3-azatricyclo[6.2.2.0⁴,⁹]dodecane-2,11-dione
4-ethyl-6-oxa-13-azatricyclo[8.2.1.0²,⁷]tridec-4-en-3-one
1-[1-methyl-6-(2-oxopropyl)-5,6-dihydro-2h-pyridin-2-yl]but-3-en-2-one
7-methylidene-hexahydropyrrolizin-1-yl 2-methylbut-2-enoate
(1s,4s,6s,8s,9r)-3,6-dimethyl-3-azatricyclo[6.2.2.0⁴,⁹]dodecane-2,11-dione
n-[2-(4-hydroxyphenyl)-2-oxoethyl]butanimidic acid
(7,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-6-ylidene)-λ³-oxidanylium
(2s,3r)-2-[(2s)-2-hydroxy-2-phenylethyl]piperidin-3-ol
3,6-dimethyl-3-azatricyclo[6.2.2.0⁴,⁹]dodecane-2,11-dione
14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.0¹,⁹.0²,⁶]tetradec-9-en-11-one
1-methoxy-2,6-bis(prop-1-en-2-yl)-2h,3h,5h,6h-imidazo[1,2-a][1,3]diazole
C12H19N3O (221.15280439999998)
(1s,7ar)-7-methylidene-hexahydropyrrolizin-1-yl (2z)-2-methylbut-2-enoate
(1s,4r,6r,8s,9r)-3,6-dimethyl-3-azatricyclo[6.2.2.0⁴,⁹]dodecane-2,11-dione
(1s,2r,7r,10r)-4-ethyl-6-oxa-13-azatricyclo[8.2.1.0²,⁷]tridec-4-en-3-one
(1r,2s,7s,14s)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.0¹,⁹.0²,⁶]tetradec-9-en-11-one
4,5,12-trimethyl-6-oxa-12-azatricyclo[7.2.1.0²,⁷]dodec-4-en-3-one
(1s,2r,7s,9r)-4,5,12-trimethyl-6-oxa-12-azatricyclo[7.2.1.0²,⁷]dodec-4-en-3-one
n-[2-(4-hydroxyphenyl)ethyl]-2-methylbutanimidic acid
6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-8-one
7,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-6-one
(1r,3s)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1h-isoquinolin-8-ol
(1s,2r,7r,14s)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.0¹,⁹.0²,⁶]tetradec-9-en-11-one
(1r,2r,7r,10s)-4-ethyl-6-oxa-13-azatricyclo[8.2.1.0²,⁷]tridec-4-en-3-one
(9s)-4-methoxy-9-methyl-2h,6h,7h,8h,9h-[1,3]dioxolo[4,5-h]isoquinoline
(1r,2r,7s,14s)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.0¹,⁹.0²,⁶]tetradec-9-en-11-one
4-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline-8-carboxylic acid
(4s)-4-(2-methylpropyl)-3-oxo-1h,4h-pyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
n-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-n-methylprop-2-enamide
4,5,12-trimethyl-6-oxa-12-azatricyclo[7.2.1.0²,⁷]dodec-2(7)-en-3-one
(2s)-n-[2-(4-hydroxyphenyl)ethyl]-2-methylbutanimidic acid
(2r,6s)-1-methoxy-2,6-bis(prop-1-en-2-yl)-2h,3h,5h,6h-imidazo[1,2-a][1,3]diazole
C12H19N3O (221.15280439999998)