Empagliflozin metabolite m468/1 (C23H29ClO8)

Structural Information

Molecular Formula

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

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]+	469.162376	207.1
[M+Na]+	491.144318	210.8
[M-H]-	467.147824	209.4
[M+NH4]+	486.188923	210.8
[M+K]+	507.118258	206.8
[M+H-H2O]+	451.152360	199.5
[M+HCOO]-	513.153301	211.5
[M+CH3COO]-	527.168951	224.0
[M+Na-2H]-	489.129766	202.7
[M]+	468.15455142	208.7
[M]-	468.15564858	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.162376

207.1

[M+Na]+

491.144318

210.8

[M-H]-

467.147824

209.4

[M+NH4]+

486.188923

210.8

[M+K]+

507.118258

206.8

[M+H-H2O]+

451.152360

199.5

[M+HCOO]-

513.153301

211.5

[M+CH3COO]-

527.168951

224.0

[M+Na-2H]-

489.129766

202.7

[M]+

468.15455142

208.7

[M]-

468.15564858

208.7

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

Empagliflozin metabolite m468/1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe