PubChemLite - Chembl2114184 (C33H41N3O4S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C33H41N3O4S/c1-3-22-36(33(37)40-27-28-13-7-4-8-14-28)31-20-24-35(25-21-31)23-19-30(29-15-9-5-10-16-29)26-34(2)41(38,39)32-17-11-6-12-18-32/h3-18,30-31H,1,19-27H2,2H3

InChIKey

KBSWOGHNRPKEDN-UHFFFAOYSA-N

Compound name

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	576.28908	238.6
[M+Na]+	598.27102	235.6
[M-H]-	574.27452	248.5
[M+NH4]+	593.31562	239.5
[M+K]+	614.24496	231.4
[M+H-H2O]+	558.27906	225.2
[M+HCOO]-	620.28000	249.2
[M+CH3COO]-	634.29565	260.1
[M+Na-2H]-	596.25647	236.4
[M]+	575.28125	239.2
[M]-	575.28235	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.28908

238.6

[M+Na]+

598.27102

235.6

[M-H]-

574.27452

248.5

[M+NH4]+

593.31562

239.5

[M+K]+

614.24496

231.4

[M+H-H2O]+

558.27906

225.2

[M+HCOO]-

620.28000

249.2

[M+CH3COO]-

634.29565

260.1

[M+Na-2H]-

596.25647

236.4

[M]+

575.28125

239.2

[M]-

575.28235

239.2

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

Chembl2114184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe