CID 169501933

Empagliflozin metabolite m466/2

Structural Information

Molecular Formula
C23H27ClO8
SMILES
C1[C@@H](COC1O)OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl
InChI
InChI=1S/C23H27ClO8/c24-17-6-3-13(23-22(29)21(28)20(27)18(10-25)32-23)8-14(17)7-12-1-4-15(5-2-12)31-16-9-19(26)30-11-16/h1-6,8,16,18-23,25-29H,7,9-11H2/t16-,18+,19?,20+,21-,22+,23-/m0/s1
InChIKey
JQZFUFRGEZZIHJ-LTOPWMITSA-N
Compound name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-5-hydroxyoxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

466.13943 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14671 207.7
[M+Na]+ 489.12865 212.2
[M-H]- 465.13215 215.5
[M+NH4]+ 484.17325 212.5
[M+K]+ 505.10259 209.2
[M+H-H2O]+ 449.13669 200.7
[M+HCOO]- 511.13763 212.6
[M+CH3COO]- 525.15328 223.8
[M+Na-2H]- 487.11410 202.7
[M]+ 466.13888 208.2
[M]- 466.13998 208.2
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.