PubChemLite - Dapagliflozin (C21H25ClO6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl

InChI

InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1

InChIKey

JVHXJTBJCFBINQ-ADAARDCZSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)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]+	409.14125	195.2
[M+Na]+	431.12319	201.7
[M-H]-	407.12669	200.6
[M+NH4]+	426.16779	203.2
[M+K]+	447.09713	197.0
[M+H-H2O]+	391.13123	187.7
[M+HCOO]-	453.13217	203.9
[M+CH3COO]-	467.14782	216.2
[M+Na-2H]-	429.10864	193.1
[M]+	408.13342	197.2
[M]-	408.13452	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.14125

195.2

[M+Na]+

431.12319

201.7

[M-H]-

407.12669

200.6

[M+NH4]+

426.16779

203.2

[M+K]+

447.09713

197.0

[M+H-H2O]+

391.13123

187.7

[M+HCOO]-

453.13217

203.9

[M+CH3COO]-

467.14782

216.2

[M+Na-2H]-

429.10864

193.1

[M]+

408.13342

197.2

[M]-

408.13452

197.2

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

Dapagliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe