CID 169502049

Lansoprazole-sulfide-5-glucuronide

Structural Information

Molecular Formula
C22H22F3N3O8S
SMILES
CC1=C(C=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)OCC(F)(F)F
InChI
InChI=1S/C22H22F3N3O8S/c1-9-13(26-5-4-14(9)34-8-22(23,24)25)7-37-21-27-11-3-2-10(6-12(11)28-21)35-20-17(31)15(29)16(30)18(36-20)19(32)33/h2-6,15-18,20,29-31H,7-8H2,1H3,(H,27,28)(H,32,33)
InChIKey
OYLMYFZXBPOFIG-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-3H-benzimidazol-5-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

545.108 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.11528 219.3
[M+Na]+ 568.09722 225.6
[M-H]- 544.10072 217.4
[M+NH4]+ 563.14182 218.8
[M+K]+ 584.07116 221.1
[M+H-H2O]+ 528.10526 209.1
[M+HCOO]- 590.10620 218.7
[M+CH3COO]- 604.12185 237.2
[M+Na-2H]- 566.08267 215.8
[M]+ 545.10745 220.8
[M]- 545.10855 220.8
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.