Empagliflozin (C23H27ClO7)

Structural Information

Molecular Formula

SMILES

C1COC[C@H]1OC2=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/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1

InChIKey

OBWASQILIWPZMG-QZMOQZSNSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-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]+	451.151806	205.4
[M+Na]+	473.133748	209.9
[M-H]-	449.137254	214.1
[M+NH4]+	468.178353	211.4
[M+K]+	489.107688	206.5
[M+H-H2O]+	433.141790	198.1
[M+HCOO]-	495.142731	211.7
[M+CH3COO]-	509.158381	221.7
[M+Na-2H]-	471.119196	201.0
[M]+	450.14398142	205.7
[M]-	450.14507858	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.151806

205.4

[M+Na]+

473.133748

209.9

[M-H]-

449.137254

214.1

[M+NH4]+

468.178353

211.4

[M+K]+

489.107688

206.5

[M+H-H2O]+

433.141790

198.1

[M+HCOO]-

495.142731

211.7

[M+CH3COO]-

509.158381

221.7

[M+Na-2H]-

471.119196

201.0

[M]+

450.14398142

205.7

[M]-

450.14507858

205.7

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

Empagliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe