PubChemLite - Tofogliflozin (C22H26O6)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2

InChI

InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1

InChIKey

VWVKUNOPTJGDOB-BDHVOXNPSA-N

Compound name

(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-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]+	387.18022	191.6
[M+Na]+	409.16216	198.2
[M-H]-	385.16566	197.6
[M+NH4]+	404.20676	203.3
[M+K]+	425.13610	195.1
[M+H-H2O]+	369.17020	185.2
[M+HCOO]-	431.17114	202.3
[M+CH3COO]-	445.18679	200.3
[M+Na-2H]-	407.14761	192.1
[M]+	386.17239	191.2
[M]-	386.17349	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.18022

191.6

[M+Na]+

409.16216

198.2

[M-H]-

385.16566

197.6

[M+NH4]+

404.20676

203.3

[M+K]+

425.13610

195.1

[M+H-H2O]+

369.17020

185.2

[M+HCOO]-

431.17114

202.3

[M+CH3COO]-

445.18679

200.3

[M+Na-2H]-

407.14761

192.1

[M]+

386.17239

191.2

[M]-

386.17349

191.2

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

Tofogliflozin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe