RefMet Compound Details

MW structure	85005 (View MW Metabolite Database details)
RefMet name	Pro-Trp-Ile
Systematic name	L-Prolyl-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]1CCCN1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	414.226706 (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	C22H30N4O4	View other entries in RefMet with this formula
InChI	InChI=1S/C22H30N4O4/c1-3-13(2)19(22(29)30)26-21(28)18(25-20(27)17-9-6-10-23-17)11-14-12-24-16-8-5-4-7-15(14)16/h4-5,7-8,12-13,17-1 9,23-24H,3,6,9-11H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t13-,17-,18-,19-/m0/s1
InChIKey	VVEQUISRWJDGMX-VKOGCVSHSA-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	145457609
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)