PubChemLite - 1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-3-benzyl-1-methyl-urea (C31H40N4O3S)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)N(C)C(=O)NCC2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C31H40N4O3S/c1-33(39(37,38)30-16-10-5-11-17-30)25-28(27-14-8-4-9-15-27)18-21-35-22-19-29(20-23-35)34(2)31(36)32-24-26-12-6-3-7-13-26/h3-17,28-29H,18-25H2,1-2H3,(H,32,36)

InChIKey

WUJUZXZFECAJLK-UHFFFAOYSA-N

Compound name

1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-benzyl-1-methylurea

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]+	549.28938	229.6
[M+Na]+	571.27132	226.7
[M-H]-	547.27482	239.8
[M+NH4]+	566.31592	231.6
[M+K]+	587.24526	222.8
[M+H-H2O]+	531.27936	216.6
[M+HCOO]-	593.28030	241.5
[M+CH3COO]-	607.29595	258.2
[M+Na-2H]-	569.25677	229.2
[M]+	548.28155	228.4
[M]-	548.28265	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.28938

229.6

[M+Na]+

571.27132

226.7

[M-H]-

547.27482

239.8

[M+NH4]+

566.31592

231.6

[M+K]+

587.24526

222.8

[M+H-H2O]+

531.27936

216.6

[M+HCOO]-

593.28030

241.5

[M+CH3COO]-

607.29595

258.2

[M+Na-2H]-

569.25677

229.2

[M]+

548.28155

228.4

[M]-

548.28265

228.4

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

1-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-3-benzyl-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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