PubChemLite - Schembl8041297 (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)OC(C)(C)C

InChI

InChI=1S/C29H43N3O4S/c1-6-32(28(33)36-29(2,3)4)26-18-21-31(22-19-26)20-17-25(24-13-9-7-10-14-24)23-30(5)37(34,35)27-15-11-8-12-16-27/h7-16,25-26H,6,17-23H2,1-5H3

InChIKey

KQUMJWICVOFFEQ-UHFFFAOYSA-N

Compound name

tert-butyl 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	227.7
[M+Na]+	552.28662	225.6
[M-H]-	528.29012	235.6
[M+NH4]+	547.33122	231.7
[M+K]+	568.26056	223.7
[M+H-H2O]+	512.29466	216.5
[M+HCOO]-	574.29560	236.9
[M+CH3COO]-	588.31125	253.3
[M+Na-2H]-	550.27207	226.3
[M]+	529.29685	230.3
[M]-	529.29795	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.30468

227.7

[M+Na]+

552.28662

225.6

[M-H]-

528.29012

235.6

[M+NH4]+

547.33122

231.7

[M+K]+

568.26056

223.7

[M+H-H2O]+

512.29466

216.5

[M+HCOO]-

574.29560

236.9

[M+CH3COO]-

588.31125

253.3

[M+Na-2H]-

550.27207

226.3

[M]+

529.29685

230.3

[M]-

529.29795

230.3

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

Schembl8041297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe