RefMet Compound Details

MW structure	86037 (View MW Metabolite Database details)
RefMet name	Trp-Ile-Arg
Systematic name	L-Tryptophanyl-L-isoleucyl-L-arginine
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	473.275053 (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	C23H35N7O4	View other entries in RefMet with this formula
InChI	InChI=1S/C23H35N7O4/c1-3-13(2)19(21(32)29-18(22(33)34)9-6-10-27-23(25)26)30-20(31)16(24)11-14-12-28-17-8-5-4-7-15(14)17/h4-5,7-8,1 2-13,16,18-19,28H,3,6,9-11,24H2,1-2H3,(H,29,32)(H,30,31)(H,33,34)(H4,25,26,27)/t13-,16-,18-,19-/m0/s1
InChIKey	GQHAIUPYZPTADF-FDARSICLSA-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	22789065
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)