CID 155928798

Empagliflozin metabolite m468/1

Structural Information

Molecular Formula
C23H29ClO8
SMILES
C1=CC(=CC=C1CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)O[C@@H](CCO)CO
InChI
InChI=1S/C23H29ClO8/c24-18-6-3-14(23-22(30)21(29)20(28)19(12-27)32-23)10-15(18)9-13-1-4-16(5-2-13)31-17(11-26)7-8-25/h1-6,10,17,19-23,25-30H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
InChIKey
ZPUZKVKGWCMSOZ-QZMOQZSNSA-N
Compound name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2S)-1,4-dihydroxybutan-2-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.1551 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.16238 210.5
[M+Na]+ 491.14432 220.8
[M+NH4]+ 486.18892 213.9
[M+K]+ 507.11826 217.0
[M-H]- 467.14782 213.1
[M+Na-2H]- 489.12977 211.8
[M]+ 468.15455 212.6
[M]- 468.15565 212.6
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.