PubChemLite - Bexagliflozin (C24H29ClO7)

Structural Information

Molecular Formula

SMILES

C1CC1OCCOC2=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/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2/t20-,21-,22+,23-,24+/m1/s1

InChIKey

BTCRKOKVYTVOLU-SJSRKZJXSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]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]+	465.16748	196.7
[M+Na]+	487.14942	203.1
[M-H]-	463.15292	204.9
[M+NH4]+	482.19402	197.9
[M+K]+	503.12336	198.2
[M+H-H2O]+	447.15746	189.0
[M+HCOO]-	509.15840	205.3
[M+CH3COO]-	523.17405	227.2
[M+Na-2H]-	485.13487	194.9
[M]+	464.15965	202.6
[M]-	464.16075	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.16748

196.7

[M+Na]+

487.14942

203.1

[M-H]-

463.15292

204.9

[M+NH4]+

482.19402

197.9

[M+K]+

503.12336

198.2

[M+H-H2O]+

447.15746

189.0

[M+HCOO]-

509.15840

205.3

[M+CH3COO]-

523.17405

227.2

[M+Na-2H]-

485.13487

194.9

[M]+

464.15965

202.6

[M]-

464.16075

202.6

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

Bexagliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe