PubChemLite - Chembl67172 (C32H37N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)N3CCN(CC3)CC4=CC=C(C=C4)S(=O)(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C32H37N3O5S/c1-23-4-3-5-24(2)31(23)32(36)35-14-12-26(13-15-35)34-18-16-33(17-19-34)21-25-6-8-27(9-7-25)41(37,38)28-10-11-29-30(20-28)40-22-39-29/h3-11,20,26H,12-19,21-22H2,1-2H3

InChIKey

XRFUNDKCONIYGQ-UHFFFAOYSA-N

Compound name

[4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(2,6-dimethylphenyl)methanone

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]+	576.25268	237.5
[M+Na]+	598.23462	239.9
[M-H]-	574.23812	249.1
[M+NH4]+	593.27922	236.1
[M+K]+	614.20856	236.2
[M+H-H2O]+	558.24266	225.6
[M+HCOO]-	620.24360	238.7
[M+CH3COO]-	634.25925	241.2
[M+Na-2H]-	596.22007	231.7
[M]+	575.24485	235.1
[M]-	575.24595	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.25268

237.5

[M+Na]+

598.23462

239.9

[M-H]-

574.23812

249.1

[M+NH4]+

593.27922

236.1

[M+K]+

614.20856

236.2

[M+H-H2O]+

558.24266

225.6

[M+HCOO]-

620.24360

238.7

[M+CH3COO]-

634.25925

241.2

[M+Na-2H]-

596.22007

231.7

[M]+

575.24485

235.1

[M]-

575.24595

235.1

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

Chembl67172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe