RefMet Compound Details

MW structure	50251 (View MW Metabolite Database details)
RefMet name	N-Benzoyl-D-arginine-4-nitroanilide
Systematic name	N(2)-benzoyl-N-(4-nitrophenyl)-D-argininamide
SMILES	c1ccc(cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	398.170253 (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	C19H22N6O4	View other entries in RefMet with this formula
InChI	InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H 2,(H,23,27)(H,24,26)(H4,20,21,22)/t16-/m1/s1
InChIKey	RKDYKIHMFYAPMZ-MRXNPFEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzoic acids
Pubchem CID	440290
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)