PubChemLite - Chembl313950 (C28H32F2N2O2S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CC(=C(C=C3)F)F)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H32F2N2O2S/c1-31(35(33,34)26-10-6-3-7-11-26)21-25(24-12-13-27(29)28(30)20-24)16-19-32-17-14-23(15-18-32)22-8-4-2-5-9-22/h2-13,20,23,25H,14-19,21H2,1H3

InChIKey

RJQZUKFOHCVBIK-UHFFFAOYSA-N

Compound name

N-[2-(3,4-difluorophenyl)-4-(4-phenylpiperidin-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]+	499.22255	219.1
[M+Na]+	521.20449	221.5
[M-H]-	497.20799	226.8
[M+NH4]+	516.24909	223.9
[M+K]+	537.17843	214.6
[M+H-H2O]+	481.21253	205.2
[M+HCOO]-	543.21347	228.1
[M+CH3COO]-	557.22912	243.1
[M+Na-2H]-	519.18994	216.3
[M]+	498.21472	215.9
[M]-	498.21582	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.22255

219.1

[M+Na]+

521.20449

221.5

[M-H]-

497.20799

226.8

[M+NH4]+

516.24909

223.9

[M+K]+

537.17843

214.6

[M+H-H2O]+

481.21253

205.2

[M+HCOO]-

543.21347

228.1

[M+CH3COO]-

557.22912

243.1

[M+Na-2H]-

519.18994

216.3

[M]+

498.21472

215.9

[M]-

498.21582

215.9

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

Chembl313950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe