PubChemLite - Schembl8041130 (C29H43N3O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC(C)C

InChI

InChI=1S/C29H43N3O4S/c1-5-32(29(33)36-23-24(2)3)27-17-20-31(21-18-27)19-16-26(25-12-8-6-9-13-25)22-30(4)37(34,35)28-14-10-7-11-15-28/h6-15,24,26-27H,5,16-23H2,1-4H3

InChIKey

YHPCLHVOGLRYLM-UHFFFAOYSA-N

Compound name

2-methylpropyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-ethylcarbamate

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]+	530.30468	228.4
[M+Na]+	552.28662	225.6
[M-H]-	528.29012	236.0
[M+NH4]+	547.33122	232.1
[M+K]+	568.26056	223.5
[M+H-H2O]+	512.29466	216.8
[M+HCOO]-	574.29560	238.1
[M+CH3COO]-	588.31125	254.3
[M+Na-2H]-	550.27207	224.6
[M]+	529.29685	231.0
[M]-	529.29795	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.30468

228.4

[M+Na]+

552.28662

225.6

[M-H]-

528.29012

236.0

[M+NH4]+

547.33122

232.1

[M+K]+

568.26056

223.5

[M+H-H2O]+

512.29466

216.8

[M+HCOO]-

574.29560

238.1

[M+CH3COO]-

588.31125

254.3

[M+Na-2H]-

550.27207

224.6

[M]+

529.29685

231.0

[M]-

529.29795

231.0

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

Schembl8041130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe