RefMet Compound Details

MW structure	71825 (View MW Metabolite Database details)
RefMet name	Benazeprilat
Systematic name	(2S)-2-[[(3S)-1-(carboxymethyl)-2-keto-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-phenyl-butyric acid
SMILES	c1ccc(cc1)CC[C@@H](C(=O)O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	396.168523 (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	C22H24N2O5	View other entries in RefMet with this formula
InChI	InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2 ,(H,25,26)(H,28,29)/t17-,18-/m0/s1
InChIKey	MADRIHWFJGRSBP-ROUUACIJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Benzazepines
Sub Class	Benzazepines
Pubchem CID	5463984
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)