RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0160366
RefMet name	Avizafone
Systematic name	(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methyl-anilino)-2-oxo-ethyl]hexanamide
Synonyms	PubChem Synonyms
Exact mass	430.177169 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C22H27ClN4O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67862 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18 H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1
InChIKey	LTKOVYBBGBGKTA-SFHVURJKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(c1ccc(cc1C(=O)c1ccccc1)Cl)C(=O)CNC(=O)[C@H](CCCCN)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Dipeptides
Distribution of Avizafone in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Avizafone
External Links
Pubchem CID	71968
ChEBI ID	2940
KEGG ID	C11725
HMDB ID	HMDB0248745
EPA CompTox	DTXCID80222182
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)