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
1
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 223.4
[M+Na]+ 568.09722 229.1
[M+NH4]+ 563.14182 222.7
[M+K]+ 584.07116 228.2
[M-H]- 544.10072 219.4
[M+Na-2H]- 566.08267 221.2
[M]+ 545.10745 222.7
[M]- 545.10855 222.7
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.