PubChemLite - 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]+	451.15181	205.4
[M+Na]+	473.13375	209.9
[M-H]-	449.13725	214.1
[M+NH4]+	468.17835	211.4
[M+K]+	489.10769	206.5
[M+H-H2O]+	433.14179	198.1
[M+HCOO]-	495.14273	211.7
[M+CH3COO]-	509.15838	221.7
[M+Na-2H]-	471.11920	201.0
[M]+	450.14398	205.7
[M]-	450.14508	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.15181

205.4

[M+Na]+

473.13375

209.9

[M-H]-

449.13725

214.1

[M+NH4]+

468.17835

211.4

[M+K]+

489.10769

206.5

[M+H-H2O]+

433.14179

198.1

[M+HCOO]-

495.14273

211.7

[M+CH3COO]-

509.15838

221.7

[M+Na-2H]-

471.11920

201.0

[M]+

450.14398

205.7

[M]-

450.14508

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