PubChemLite - Chembl89490 (C34H38N2O2S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)C2=CC=CC=C2)C3=CC=CC(=C3)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C34H38N2O2S/c1-35(39(37,38)34-18-9-4-10-19-34)27-33(32-17-11-16-31(26-32)29-14-7-3-8-15-29)22-25-36-23-20-30(21-24-36)28-12-5-2-6-13-28/h2-19,26,30,33H,20-25,27H2,1H3

InChIKey

GFYFUKZWQWQUTL-UHFFFAOYSA-N

Compound name

N-methyl-N-[2-(3-phenylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]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]+	539.27268	231.1
[M+Na]+	561.25462	231.0
[M-H]-	537.25812	243.1
[M+NH4]+	556.29922	233.2
[M+K]+	577.22856	223.7
[M+H-H2O]+	521.26266	217.2
[M+HCOO]-	583.26360	241.2
[M+CH3COO]-	597.27925	235.3
[M+Na-2H]-	559.24007	229.8
[M]+	538.26485	228.2
[M]-	538.26595	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.27268

231.1

[M+Na]+

561.25462

231.0

[M-H]-

537.25812

243.1

[M+NH4]+

556.29922

233.2

[M+K]+

577.22856

223.7

[M+H-H2O]+

521.26266

217.2

[M+HCOO]-

583.26360

241.2

[M+CH3COO]-

597.27925

235.3

[M+Na-2H]-

559.24007

229.8

[M]+

538.26485

228.2

[M]-

538.26595

228.2

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

Chembl89490

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe