Empagliflozin metabolite m466/2 (C23H27ClO8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	467.146706	207.7
[M+Na]+	489.128648	212.2
[M-H]-	465.132154	215.5
[M+NH4]+	484.173253	212.5
[M+K]+	505.102588	209.2
[M+H-H2O]+	449.136690	200.7
[M+HCOO]-	511.137631	212.6
[M+CH3COO]-	525.153281	223.8
[M+Na-2H]-	487.114096	202.7
[M]+	466.13888142	208.2
[M]-	466.13997858	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.146706

207.7

[M+Na]+

489.128648

212.2

[M-H]-

465.132154

215.5

[M+NH4]+

484.173253

212.5

[M+K]+

505.102588

209.2

[M+H-H2O]+

449.136690

200.7

[M+HCOO]-

511.137631

212.6

[M+CH3COO]-

525.153281

223.8

[M+Na-2H]-

487.114096

202.7

[M]+

466.13888142

208.2

[M]-

466.13997858

208.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Empagliflozin metabolite m466/2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe