RefMet Compound Details

MW structure	79797 (View MW Metabolite Database details)
RefMet name	Arg-Trp-Arg
Systematic name	L-Arginyl-L-tryptophanyl-L-arginine
SMILES	c1ccc2c(c1)c(C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)N)c[nH]2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	516.292100 (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	C23H36N10O4	View other entries in RefMet with this formula
InChI	InChI=1S/C23H36N10O4/c24-15(6-3-9-29-22(25)26)19(34)33-18(11-13-12-31-16-7-2-1-5-14(13)16)20(35)32-17(21(36)37)8-4-10-30-23(27)28/ h1-2,5,7,12,15,17-18,31H,3-4,6,8-11,24H2,(H,32,35)(H,33,34)(H,36,37)(H4,25,26,29)(H4,27,28,30)/t15-,17-,18-/m0/s1
InChIKey	QUBKBPZGMZWOKQ-SZMVWBNQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Tripeptides
Pubchem CID	10142575
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)