PubChemLite - Canagliflozin (C24H25FO5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F

InChI

InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1

InChIKey

XTNGUQKDFGDXSJ-ZXGKGEBGSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-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]+	445.14798	208.4
[M+Na]+	467.12992	220.2
[M+NH4]+	462.17452	214.2
[M+K]+	483.10386	213.9
[M-H]-	443.13342	214.1
[M+Na-2H]-	465.11537	212.6
[M]+	444.14015	212.0
[M]-	444.14125	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.14798

208.4

[M+Na]+

467.12992

220.2

[M+NH4]+

462.17452

214.2

[M+K]+

483.10386

213.9

[M-H]-

443.13342

214.1

[M+Na-2H]-

465.11537

212.6

[M]+

444.14015

212.0

[M]-

444.14125

212.0

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

Canagliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe