CID 91810693

5-sulfonyloxy dexlansoprazole sulfide

Structural Information

Molecular Formula
C16H14F3N3O5S2
SMILES
CC1=C(C=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OS(=O)(=O)O)OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O5S2/c1-9-13(20-5-4-14(9)26-8-16(17,18)19)7-28-15-21-11-3-2-10(6-12(11)22-15)27-29(23,24)25/h2-6H,7-8H2,1H3,(H,21,22)(H,23,24,25)
InChIKey
ATNZKLWZEIIQEM-UHFFFAOYSA-N
Compound name
[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-3H-benzimidazol-5-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

449.03268 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.03996 195.9
[M+Na]+ 472.02190 206.7
[M-H]- 448.02540 194.1
[M+NH4]+ 467.06650 203.5
[M+K]+ 487.99584 199.4
[M+H-H2O]+ 432.02994 187.0
[M+HCOO]- 494.03088 199.8
[M+CH3COO]- 508.04653 218.2
[M+Na-2H]- 470.00735 198.2
[M]+ 449.03213 200.8
[M]- 449.03323 200.8
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.