CID 9568614

Esomeprazole

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
CC1=CN=C(C(=C1OC)C)C[S@](=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)/t24-/m0/s1
InChIKey
SUBDBMMJDZJVOS-DEOSSOPVSA-N
Compound name
6-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

12300
References

79525
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.