CID 91810688

4-sulfonyloxy lansoprazole sulfide

Structural Information

Molecular Formula

C₁₆H₁₄F₃N₃O₅S₂

SMILES

CC1=C(C=CN=C1CSC2=NC3=C(N2)C=CC=C3OS(=O)(=O)O)OCC(F)(F)F

InChI

InChI=1S/C16H14F3N3O5S2/c1-9-11(20-6-5-12(9)26-8-16(17,18)19)7-28-15-21-10-3-2-4-13(14(10)22-15)27-29(23,24)25/h2-6H,7-8H2,1H3,(H,21,22)(H,23,24,25)

InChIKey

KMFXPGJBUJZLEE-UHFFFAOYSA-N

Compound name

[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazol-4-yl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 449.03268 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	450.039956	195.9
[M+Na]+	472.021898	206.7
[M-H]-	448.025404	194.1
[M+NH4]+	467.066503	203.5
[M+K]+	487.995838	199.4
[M+H-H2O]+	432.029940	187.0
[M+HCOO]-	494.030881	199.8
[M+CH3COO]-	508.046531	218.2
[M+Na-2H]-	470.007346	198.2
[M]+	449.03213142	200.8
[M]-	449.03322858	200.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.