RefMet Compound Details

MW structure	81005 (View MW Metabolite Database details)
RefMet name	Cys-Trp-Ile
Systematic name	L-Cysteinyl-L-tryptophanyl-L-isoleucine
SMILES	CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	420.183128 (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	C20H28N4O4S	View other entries in RefMet with this formula
InChI	InChI=1S/C20H28N4O4S/c1-3-11(2)17(20(27)28)24-19(26)16(23-18(25)14(21)10-29)8-12-9-22-15-7-5-4-6-13(12)15/h4-7,9,11,14,16-17,22,29 H,3,8,10,21H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/t11-,14-,16-,17-/m0/s1
InChIKey	DQBRIEGWTLXALA-GQGQLFGLSA-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	145454908
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)