RefMet Compound Details

MW structure	42561 (View MW Metabolite Database details)
RefMet name	Omeprazole sulfone
Systematic name	6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methane]sulfonyl}-1H-1,3-benzodiazole
SMILES	Cc1cnc(CS(=O)(=O)c2nc3ccc(cc3[nH]2)OC)c(C)c1OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	361.109627 (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	C17H19N3O4S	View other entries in RefMet with this formula
InChI	InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
InChIKey	IXEQEYRTSRFZEO-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Benzimidazoles
Sub Class	Sulfinylbenzimidazoles
Pubchem CID	145900
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)