PubChemLite - Azeloprazole (C22H27N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C(=C1OCC2COC(OC2)(C)C)C)C[S@@](=O)C3=NC4=CC=CC=C4N3

InChI

InChI=1S/C22H27N3O4S/c1-14-9-23-19(13-30(26)21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)27-10-16-11-28-22(3,4)29-12-16/h5-9,16H,10-13H2,1-4H3,(H,24,25)/t30-/m1/s1

InChIKey

DWDKHTXMLSZGDL-SSEXGKCCSA-N

Compound name

2-[(R)-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethylpyridin-2-yl]methylsulfinyl]-1H-benzimidazole

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]+	430.17952	201.3
[M+Na]+	452.16146	210.2
[M-H]-	428.16496	208.4
[M+NH4]+	447.20606	209.2
[M+K]+	468.13540	206.8
[M+H-H2O]+	412.16950	192.2
[M+HCOO]-	474.17044	210.1
[M+CH3COO]-	488.18609	209.9
[M+Na-2H]-	450.14691	200.7
[M]+	429.17169	207.1
[M]-	429.17279	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.17952

201.3

[M+Na]+

452.16146

210.2

[M-H]-

428.16496

208.4

[M+NH4]+

447.20606

209.2

[M+K]+

468.13540

206.8

[M+H-H2O]+

412.16950

192.2

[M+HCOO]-

474.17044

210.1

[M+CH3COO]-

488.18609

209.9

[M+Na-2H]-

450.14691

200.7

[M]+

429.17169

207.1

[M]-

429.17279

207.1

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

Azeloprazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe