CID 91810690

5-glucuronyloxy dexlansoprazole

Structural Information

Molecular Formula
C22H22F3N3O9S
SMILES
CC1=C(C=CN=C1C[S@@](=O)C2=NC3=C(N2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OCC(F)(F)F
InChI
InChI=1S/C22H22F3N3O9S/c1-9-13(26-5-4-14(9)35-8-22(23,24)25)7-38(34)21-27-11-3-2-10(6-12(11)28-21)36-20-17(31)15(29)16(30)18(37-20)19(32)33/h2-6,15-18,20,29-31H,7-8H2,1H3,(H,27,28)(H,32,33)/t15-,16-,17+,18-,20+,38+/m0/s1
InChIKey
ZQGMQHYNKOFQRX-RANKXQOWSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-3H-benzimidazol-5-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

561.1029 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.11018 220.1
[M+Na]+ 584.09212 225.7
[M-H]- 560.09562 218.2
[M+NH4]+ 579.13672 218.6
[M+K]+ 600.06606 222.3
[M+H-H2O]+ 544.10016 210.2
[M+HCOO]- 606.10110 218.7
[M+CH3COO]- 620.11675 240.3
[M+Na-2H]- 582.07757 216.3
[M]+ 561.10235 221.8
[M]- 561.10345 221.8
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.