CID 91810689

4-sulfonyloxy dexlansoprazole

Structural Information

Molecular Formula
C16H14F3N3O6S2
SMILES
CC1=C(C=CN=C1C[S@@](=O)C2=NC3=C(N2)C=CC=C3OS(=O)(=O)O)OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O6S2/c1-9-11(20-6-5-12(9)27-8-16(17,18)19)7-29(23)15-21-10-3-2-4-13(14(10)22-15)28-30(24,25)26/h2-6H,7-8H2,1H3,(H,21,22)(H,24,25,26)/t29-/m1/s1
InChIKey
ZDTGUAQXJVEJHT-GDLZYMKVSA-N
Compound name
[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazol-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

465.02762 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.03490 198.1
[M+Na]+ 488.01684 208.1
[M-H]- 464.02034 196.2
[M+NH4]+ 483.06144 204.6
[M+K]+ 503.99078 201.6
[M+H-H2O]+ 448.02488 189.2
[M+HCOO]- 510.02582 201.2
[M+CH3COO]- 524.04147 220.6
[M+Na-2H]- 486.00229 200.1
[M]+ 465.02707 203.0
[M]- 465.02817 203.0
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.