CID 21256701

Omeprazole sulfone n-oxide

Structural Information

Molecular Formula
C17H19N3O5S
SMILES
CC1=C[N+](=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC)[O-]
InChI
InChI=1S/C17H19N3O5S/c1-10-8-20(21)15(11(2)16(10)25-4)9-26(22,23)17-18-13-6-5-12(24-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19)
InChIKey
ZBGMHRIYIGAEGJ-UHFFFAOYSA-N
Compound name
6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

14
Patents

377.10455 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.11183 188.5
[M+Na]+ 400.09377 199.2
[M-H]- 376.09727 191.7
[M+NH4]+ 395.13837 198.6
[M+K]+ 416.06771 188.8
[M+H-H2O]+ 360.10181 185.3
[M+HCOO]- 422.10275 201.7
[M+CH3COO]- 436.11840 203.8
[M+Na-2H]- 398.07922 193.0
[M]+ 377.10400 193.9
[M]- 377.10510 193.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe