CID 10404448

5-o-desmethyl omeprazole

Structural Information

Molecular Formula
C16H17N3O3S
SMILES
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)O
InChI
InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
InChIKey
TWXDTVZNDQKCOS-UHFFFAOYSA-N
Compound name
2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-3H-benzimidazol-5-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

40
Patents

331.09906 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10634 176.6
[M+Na]+ 354.08828 190.7
[M+NH4]+ 349.13288 182.9
[M+K]+ 370.06222 184.6
[M-H]- 330.09178 178.2
[M+Na-2H]- 352.07373 181.7
[M]+ 331.09851 179.5
[M]- 331.09961 179.5
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