RefMet Compound Details

RefMet ID	RM0160366
MW structure	67862 (View MW Metabolite Database details)
RefMet name	Avizafone
Systematic name	(2S)-2,6-diamino-N-[2-(2-benzoyl-4-chloro-N-methyl-anilino)-2-oxo-ethyl]hexanamide
SMILES	CN(c1ccc(cc1C(=O)c1ccccc1)Cl)C(=O)CNC(=O)[C@H](CCCCN)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Dipeptides
Pubchem CID	71968
ChEBI ID	2940
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)