RefMet Compound Details

MW structure	82453 (View MW Metabolite Database details)
RefMet name	His-Ile-Trp
Systematic name	L-Histidyl-L-isoleucyl-L-tryptophan
SMILES	CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	454.232854 (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	C23H30N6O4	View other entries in RefMet with this formula
InChI	InChI=1S/C23H30N6O4/c1-3-13(2)20(29-21(30)17(24)9-15-11-25-12-27-15)22(31)28-19(23(32)33)8-14-10-26-18-7-5-4-6-16(14)18/h4-7,10-13 ,17,19-20,26H,3,8-9,24H2,1-2H3,(H,25,27)(H,28,31)(H,29,30)(H,32,33)/t13-,17-,19-,20-/m0/s1
InChIKey	WZBLRQQCDYYRTD-SIXJUCDHSA-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	145455883
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)