CID 4594

Omeprazole

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
InChIKey
SUBDBMMJDZJVOS-UHFFFAOYSA-N
Compound name
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

12286
References

78487
Patents

345.11472 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12200 179.6
[M+Na]+ 368.10394 191.2
[M-H]- 344.10744 183.7
[M+NH4]+ 363.14854 192.4
[M+K]+ 384.07788 185.5
[M+H-H2O]+ 328.11198 171.6
[M+HCOO]- 390.11292 194.3
[M+CH3COO]- 404.12857 209.7
[M+Na-2H]- 366.08939 179.6
[M]+ 345.11417 187.7
[M]- 345.11527 187.7
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