PubChemLite - Schembl7400310 (C32H34FNO5S)

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)CCC5=CC=CC=C5

InChI

InChI=1S/C32H34FNO5S/c1-2-18-32(19-17-22-7-4-3-5-8-22)21-28(35)30(31(36)39-32)29(23-11-12-23)24-9-6-10-26(20-24)34-40(37,38)27-15-13-25(33)14-16-27/h3-10,13-16,20,23,29,34-35H,2,11-12,17-19,21H2,1H3

InChIKey

YWOVCEAXSWXENW-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-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]+	564.22148	221.2
[M+Na]+	586.20342	225.6
[M-H]-	562.20692	233.0
[M+NH4]+	581.24802	220.1
[M+K]+	602.17736	221.6
[M+H-H2O]+	546.21146	210.6
[M+HCOO]-	608.21240	231.4
[M+CH3COO]-	622.22805	250.9
[M+Na-2H]-	584.18887	221.3
[M]+	563.21365	224.9
[M]-	563.21475	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.22148

221.2

[M+Na]+

586.20342

225.6

[M-H]-

562.20692

233.0

[M+NH4]+

581.24802

220.1

[M+K]+

602.17736

221.6

[M+H-H2O]+

546.21146

210.6

[M+HCOO]-

608.21240

231.4

[M+CH3COO]-

622.22805

250.9

[M+Na-2H]-

584.18887

221.3

[M]+

563.21365

224.9

[M]-

563.21475

224.9

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

Schembl7400310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe