PubChemLite - Chembl106569 (C34H41N3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H41N3O2S2/c1-36(41(38,39)34-19-18-33(40-34)32-17-8-9-23-35-32)27-31(30-15-6-3-7-16-30)22-26-37-24-20-29(21-25-37)14-10-13-28-11-4-2-5-12-28/h2-9,11-12,15-19,23,29,31H,10,13-14,20-22,24-27H2,1H3

InChIKey

GILCGZNDDDZZSV-UHFFFAOYSA-N

Compound name

N-methyl-N-[2-phenyl-4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]-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]+	588.27132	238.9
[M+Na]+	610.25326	239.8
[M-H]-	586.25676	249.9
[M+NH4]+	605.29786	240.9
[M+K]+	626.22720	231.8
[M+H-H2O]+	570.26130	227.2
[M+HCOO]-	632.26224	244.6
[M+CH3COO]-	646.27789	242.6
[M+Na-2H]-	608.23871	235.1
[M]+	587.26349	239.1
[M]-	587.26459	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.27132

238.9

[M+Na]+

610.25326

239.8

[M-H]-

586.25676

249.9

[M+NH4]+

605.29786

240.9

[M+K]+

626.22720

231.8

[M+H-H2O]+

570.26130

227.2

[M+HCOO]-

632.26224

244.6

[M+CH3COO]-

646.27789

242.6

[M+Na-2H]-

608.23871

235.1

[M]+

587.26349

239.1

[M]-

587.26459

239.1

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

Chembl106569

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe