RefMet Compound Details

MW structure	69643 (View MW Metabolite Database details)
RefMet name	NAc-LLY-amide
Systematic name	2-acetamido-N-[1-[[2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
SMILES	CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(cc1)O)C(=O)N)NC(=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	448.268571 (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	C23H36N4O5	View other entries in RefMet with this formula
InChI	InChI=1S/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29 H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)
InChIKey	XKHMCCFBVQTJKS-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	443109
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)