PubChemLite - Fasiglifam (C29H32O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C

InChI

InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1

InChIKey

BZCALJIHZVNMGJ-HSZRJFAPSA-N

Compound name

2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

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]+	525.19418	227.4
[M+Na]+	547.17612	233.0
[M-H]-	523.17962	237.2
[M+NH4]+	542.22072	234.3
[M+K]+	563.15006	229.8
[M+H-H2O]+	507.18416	219.2
[M+HCOO]-	569.18510	239.0
[M+CH3COO]-	583.20075	242.9
[M+Na-2H]-	545.16157	225.0
[M]+	524.18635	237.2
[M]-	524.18745	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.19418

227.4

[M+Na]+

547.17612

233.0

[M-H]-

523.17962

237.2

[M+NH4]+

542.22072

234.3

[M+K]+

563.15006

229.8

[M+H-H2O]+

507.18416

219.2

[M+HCOO]-

569.18510

239.0

[M+CH3COO]-

583.20075

242.9

[M+Na-2H]-

545.16157

225.0

[M]+

524.18635

237.2

[M]-

524.18745

237.2

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

Fasiglifam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe