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
2
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 207.1
[M+Na]+ 491.14432 210.8
[M-H]- 467.14782 209.4
[M+NH4]+ 486.18892 210.8
[M+K]+ 507.11826 206.8
[M+H-H2O]+ 451.15236 199.5
[M+HCOO]- 513.15330 211.5
[M+CH3COO]- 527.16895 224.0
[M+Na-2H]- 489.12977 202.7
[M]+ 468.15455 208.7
[M]- 468.15565 208.7
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.