CID 71587579

3-hydroxyomeprazole

Structural Information

Molecular Formula
C17H19N3O4S
SMILES
CC1=CN=C(C(=C1OC)CO)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C17H19N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
InChIKey
IGVYIWUGJPECAJ-UHFFFAOYSA-N
Compound name
[4-methoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

361.10962 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11690 182.3
[M+Na]+ 384.09884 193.1
[M-H]- 360.10234 185.0
[M+NH4]+ 379.14344 193.6
[M+K]+ 400.07278 187.3
[M+H-H2O]+ 344.10688 174.4
[M+HCOO]- 406.10782 195.7
[M+CH3COO]- 420.12347 209.6
[M+Na-2H]- 382.08429 182.3
[M]+ 361.10907 190.0
[M]- 361.11017 190.0
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

No patent data available for this compound.