RefMet Compound Details

MW structure	70790 (View MW Metabolite Database details)
RefMet name	Thioetheramide PC
Systematic name	2-[[(2S)-2-(hexadecanoylamino)-3-hexadecylsulfanyl-propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILES	CCCCCCCCCCCCCCCCSC[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	735.583856 (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	C40H84N2O5PS	View other entries in RefMet with this formula
InChI	InChI=1S/C40H83N2O5PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-38-39(37-47-48(44,45)46-35-34-42(3,4)5)41-40(43)33-31-29-27 -25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3,(H-,41,43,44,45)/p+1/t39-/m0/s1
InChIKey	WLWWVTPUDQTUJU-KDXMTYKHSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic nitrogen compounds
Main Class	Organonitrogen compounds
Sub Class	Quaternary ammonium salts
Pubchem CID	10259407
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)