PubChemLite - Enavogliflozin (C24H27ClO6)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC=C(C=C2)CC3=CC(=C4CCOC4=C3Cl)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C24H27ClO6/c25-19-15(9-12-1-3-13(4-2-12)14-5-6-14)10-17(16-7-8-30-23(16)19)24-22(29)21(28)20(27)18(11-26)31-24/h1-4,10,14,18,20-22,24,26-29H,5-9,11H2/t18-,20-,21+,22-,24+/m1/s1

InChIKey

KORCWPOBTZTAFI-YVTYUBGGSA-N

Compound name

(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-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]+	447.15691	192.8
[M+Na]+	469.13885	200.7
[M-H]-	445.14235	202.9
[M+NH4]+	464.18345	196.3
[M+K]+	485.11279	195.9
[M+H-H2O]+	429.14689	187.2
[M+HCOO]-	491.14783	198.8
[M+CH3COO]-	505.16348	200.9
[M+Na-2H]-	467.12430	190.2
[M]+	446.14908	196.8
[M]-	446.15018	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.15691

192.8

[M+Na]+

469.13885

200.7

[M-H]-

445.14235

202.9

[M+NH4]+

464.18345

196.3

[M+K]+

485.11279

195.9

[M+H-H2O]+

429.14689

187.2

[M+HCOO]-

491.14783

198.8

[M+CH3COO]-

505.16348

200.9

[M+Na-2H]-

467.12430

190.2

[M]+

446.14908

196.8

[M]-

446.15018

196.8

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

Enavogliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe