Metabolite Lansoprazole sulfone

Name

Lansoprazole sulfone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

A62FAW18P1

CAS number

Not Available

Weight

Average: 385.361
Monoisotopic: 385.070796634

Chemical Formula

C₁₆H₁₄F₃N₃O₃S

InChI Key

TVMJMCGRSSSSDJ-UHFFFAOYSA-N

InChI

InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

IUPAC Name

2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole

SMILES

CC1=C(CS(=O)(=O)C2=NC3=CC=CC=C3N2)N=CC=C1OCC(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0udi-6961000000-6f26fcbc8a983e769ed6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019000000-3cb6124818d03e47185f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0902000000-fd4a2e4e13a528e919e7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019000000-72376e42beb638799607
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05ai-0679000000-8a086f498625f28573ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0930000000-40824cd73cd125d3655f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01c9-2982000000-dafa91baf2ad1ddc19dd

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	189.6409314	predicted	DarkChem Lite v0.1.0
[M-H]-	178.44167	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.6958314	predicted	DarkChem Lite v0.1.0
[M+H]+	180.79967	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.7665314	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.31865	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties