PubChemLite - Schembl7404313 (C27H32FNO5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)F)O)CCC

InChI

InChI=1S/C27H32FNO5S/c1-3-14-27(15-4-2)17-23(30)25(26(31)34-27)24(18-8-9-18)19-6-5-7-21(16-19)29-35(32,33)22-12-10-20(28)11-13-22/h5-7,10-13,16,18,24,29-30H,3-4,8-9,14-15,17H2,1-2H3

InChIKey

IHIDSRQYGORDRC-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)methyl]phenyl]-4-fluorobenzenesulfonamide

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]+	502.20580	207.1
[M+Na]+	524.18774	212.6
[M-H]-	500.19124	216.9
[M+NH4]+	519.23234	209.2
[M+K]+	540.16168	208.7
[M+H-H2O]+	484.19578	198.1
[M+HCOO]-	546.19672	217.6
[M+CH3COO]-	560.21237	240.8
[M+Na-2H]-	522.17319	207.3
[M]+	501.19797	212.2
[M]-	501.19907	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.20580

207.1

[M+Na]+

524.18774

212.6

[M-H]-

500.19124

216.9

[M+NH4]+

519.23234

209.2

[M+K]+

540.16168

208.7

[M+H-H2O]+

484.19578

198.1

[M+HCOO]-

546.19672

217.6

[M+CH3COO]-

560.21237

240.8

[M+Na-2H]-

522.17319

207.3

[M]+

501.19797

212.2

[M]-

501.19907

212.2

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

Schembl7404313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe