CID 119560

Hydroxyomeprazole

Structural Information

Molecular Formula
C17H19N3O4S
SMILES
CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC
InChI
InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
InChIKey
CMZHQFXXAAIBKE-UHFFFAOYSA-N
Compound name
[4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

58
References

573
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

patents stripe