PubChemLite - Chembl326111 (C34H41N3O3S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)(CCCC2=CC=CC=C2)O)C3=CC=CC=C3)S(=O)(=O)C4=CC=C(S4)C5=CC=CC=N5

InChI

InChI=1S/C34H41N3O3S2/c1-36(42(39,40)33-18-17-32(41-33)31-16-8-9-23-35-31)27-30(29-14-6-3-7-15-29)19-24-37-25-21-34(38,22-26-37)20-10-13-28-11-4-2-5-12-28/h2-9,11-12,14-18,23,30,38H,10,13,19-22,24-27H2,1H3

InChIKey

CPCUDQSFKDHFRK-UHFFFAOYSA-N

Compound name

N-[4-[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]-2-phenylbutyl]-N-methyl-5-pyridin-2-ylthiophene-2-sulfonamide

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]+	604.26618	240.2
[M+Na]+	626.24812	240.9
[M-H]-	602.25162	249.9
[M+NH4]+	621.29272	242.5
[M+K]+	642.22206	233.8
[M+H-H2O]+	586.25616	229.1
[M+HCOO]-	648.25710	244.7
[M+CH3COO]-	662.27275	243.4
[M+Na-2H]-	624.23357	238.4
[M]+	603.25835	240.5
[M]-	603.25945	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.26618

240.2

[M+Na]+

626.24812

240.9

[M-H]-

602.25162

249.9

[M+NH4]+

621.29272

242.5

[M+K]+

642.22206

233.8

[M+H-H2O]+

586.25616

229.1

[M+HCOO]-

648.25710

244.7

[M+CH3COO]-

662.27275

243.4

[M+Na-2H]-

624.23357

238.4

[M]+

603.25835

240.5

[M]-

603.25945

240.5

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

Chembl326111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe