PubChemLite - Chembl83957 (C28H32ClFN2O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC(CC1)C2=CC=C(C=C2)F)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H32ClFN2O2S/c1-31(35(33,34)28-8-3-2-4-9-28)21-25(24-6-5-7-26(29)20-24)16-19-32-17-14-23(15-18-32)22-10-12-27(30)13-11-22/h2-13,20,23,25H,14-19,21H2,1H3/t25-/m1/s1

InChIKey

IVFIQYQKZVVEMA-RUZDIDTESA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide

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]+	515.19298	221.4
[M+Na]+	537.17492	224.5
[M-H]-	513.17842	230.5
[M+NH4]+	532.21952	226.7
[M+K]+	553.14886	216.9
[M+H-H2O]+	497.18296	209.0
[M+HCOO]-	559.18390	227.1
[M+CH3COO]-	573.19955	243.8
[M+Na-2H]-	535.16037	218.9
[M]+	514.18515	221.9
[M]-	514.18625	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.19298

221.4

[M+Na]+

537.17492

224.5

[M-H]-

513.17842

230.5

[M+NH4]+

532.21952

226.7

[M+K]+

553.14886

216.9

[M+H-H2O]+

497.18296

209.0

[M+HCOO]-

559.18390

227.1

[M+CH3COO]-

573.19955

243.8

[M+Na-2H]-

535.16037

218.9

[M]+

514.18515

221.9

[M]-

514.18625

221.9

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

Chembl83957

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe