CID 169502015

5-hydroxylansoprazole-sulfone-glucuronide

Structural Information

Molecular Formula
C22H22F3N3O10S
SMILES
CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC4[C@@H](C([C@@H]([C@H](O4)C(=O)O)O)O)O)OCC(F)(F)F
InChI
InChI=1S/C22H22F3N3O10S/c1-9-13(26-5-4-14(9)36-8-22(23,24)25)7-39(34,35)21-27-11-3-2-10(6-12(11)28-21)37-20-17(31)15(29)16(30)18(38-20)19(32)33/h2-6,15-18,20,29-31H,7-8H2,1H3,(H,27,28)(H,32,33)/t15?,16-,17+,18-,20?/m0/s1
InChIKey
NVSMLMSRMUKVRF-VVJOJPPRSA-N
Compound name
(2S,3S,5R)-3,4,5-trihydroxy-6-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfonyl]-3H-benzimidazol-5-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

577.0978 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.10508 223.5
[M+Na]+ 600.08702 229.2
[M-H]- 576.09052 221.8
[M+NH4]+ 595.13162 221.2
[M+K]+ 616.06096 226.4
[M+H-H2O]+ 560.09506 213.9
[M+HCOO]- 622.09600 221.8
[M+CH3COO]- 636.11165 241.9
[M+Na-2H]- 598.07247 222.8
[M]+ 577.09725 225.7
[M]- 577.09835 225.7
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.