PubChemLite - Chembl326566 (C31H34FNO5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O)CCC4=CC=CC=C4

InChI

InChI=1S/C31H34FNO5S/c1-3-18-31(19-17-22-9-6-5-7-10-22)21-28(34)29(30(35)38-31)27(4-2)23-11-8-12-25(20-23)33-39(36,37)26-15-13-24(32)14-16-26/h5-16,20,27,33-34H,3-4,17-19,21H2,1-2H3

InChIKey

QGDDBHANGIGIBF-UHFFFAOYSA-N

Compound name

4-fluoro-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]benzenesulfonamide

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]+	552.22148	233.7
[M+Na]+	574.20342	237.4
[M-H]-	550.20692	242.8
[M+NH4]+	569.24802	237.4
[M+K]+	590.17736	232.2
[M+H-H2O]+	534.21146	221.7
[M+HCOO]-	596.21240	243.3
[M+CH3COO]-	610.22805	249.3
[M+Na-2H]-	572.18887	232.7
[M]+	551.21365	235.7
[M]-	551.21475	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.22148

233.7

[M+Na]+

574.20342

237.4

[M-H]-

550.20692

242.8

[M+NH4]+

569.24802

237.4

[M+K]+

590.17736

232.2

[M+H-H2O]+

534.21146

221.7

[M+HCOO]-

596.21240

243.3

[M+CH3COO]-

610.22805

249.3

[M+Na-2H]-

572.18887

232.7

[M]+

551.21365

235.7

[M]-

551.21475

235.7

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

Chembl326566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe