PubChemLite - Carboxyomeprazole (C17H17N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC

InChI

InChI=1S/C17H17N3O5S/c1-9-14(18-7-11(16(21)22)15(9)25-3)8-26(23)17-19-12-5-4-10(24-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)

InChIKey

QRGFNZYFRUUYBG-UHFFFAOYSA-N

Compound name

4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridine-3-carboxylic acid

Related CIDs

2D Structure

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]+	376.09618	186.0
[M+Na]+	398.07812	198.5
[M+NH4]+	393.12272	190.5
[M+K]+	414.05206	194.1
[M-H]-	374.08162	186.1
[M+Na-2H]-	396.06357	189.7
[M]+	375.08835	188.0
[M]-	375.08945	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.09618

186.0

[M+Na]+

398.07812

198.5

[M+NH4]+

393.12272

190.5

[M+K]+

414.05206

194.1

[M-H]-

374.08162

186.1

[M+Na-2H]-

396.06357

189.7

[M]+

375.08835

188.0

[M]-

375.08945

188.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carboxyomeprazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe