PubChemLite - Schembl7407876 (C26H32FNO5S)

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)CCC

InChI

InChI=1S/C26H32FNO5S/c1-4-14-26(15-5-2)17-23(29)24(25(30)33-26)22(6-3)18-8-7-9-20(16-18)28-34(31,32)21-12-10-19(27)11-13-21/h7-13,16,22,28-29H,4-6,14-15,17H2,1-3H3

InChIKey

JJUKGKSZZSLEBS-UHFFFAOYSA-N

Compound name

4-fluoro-N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-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]+	490.20580	216.2
[M+Na]+	512.18774	220.9
[M-H]-	488.19124	222.9
[M+NH4]+	507.23234	223.3
[M+K]+	528.16168	216.5
[M+H-H2O]+	472.19578	206.3
[M+HCOO]-	534.19672	226.4
[M+CH3COO]-	548.21237	238.7
[M+Na-2H]-	510.17319	215.5
[M]+	489.19797	219.5
[M]-	489.19907	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20580

216.2

[M+Na]+

512.18774

220.9

[M-H]-

488.19124

222.9

[M+NH4]+

507.23234

223.3

[M+K]+

528.16168

216.5

[M+H-H2O]+

472.19578

206.3

[M+HCOO]-

534.19672

226.4

[M+CH3COO]-

548.21237

238.7

[M+Na-2H]-

510.17319

215.5

[M]+

489.19797

219.5

[M]-

489.19907

219.5

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

Schembl7407876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe