RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0015071
RefMet name	Dexlansoprazole
Systematic name	2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazole
Synonyms	PubChem Synonyms
Exact mass	369.075882 (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	C16H14F3N3O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	149449 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/ m1/s1
InChIKey	MJIHNNLFOKEZEW-RUZDIDTESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(C[S@@](=O)c2[nH]c3ccccc3n2)nccc1OCC(F)(F)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzimidazoles
Sub Class	Sulfinylbenzimidazoles
Distribution of Dexlansoprazole in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Dexlansoprazole
External Links
Pubchem CID	9578005
ChEBI ID	135931
ChEMBL DB	CHEMBL1201863
Drugbank DB	DB05351
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)