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
2
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 184.2
[M+Na]+ 384.09884 197.6
[M+NH4]+ 379.14344 189.7
[M+K]+ 400.07278 191.8
[M-H]- 360.10234 185.3
[M+Na-2H]- 382.08429 188.7
[M]+ 361.10907 186.8
[M]- 361.11017 186.8
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.