PubChemLite - Chembl118196 (C34H44N2O4S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C)(CC(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C34H44N2O4S/c1-4-36(33(37)40-27-29-14-8-5-9-15-29)31-20-23-35(24-21-31)25-22-34(3,30-16-10-6-11-17-30)26-28(2)41(38,39)32-18-12-7-13-19-32/h5-19,28,31H,4,20-27H2,1-3H3

InChIKey

AYVFJDPITYUMTH-UHFFFAOYSA-N

Compound name

benzyl N-[1-[5-(benzenesulfonyl)-3-methyl-3-phenylhexyl]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]+	577.30948	239.9
[M+Na]+	599.29142	237.3
[M-H]-	575.29492	248.6
[M+NH4]+	594.33602	240.7
[M+K]+	615.26536	232.8
[M+H-H2O]+	559.29946	227.2
[M+HCOO]-	621.30040	247.1
[M+CH3COO]-	635.31605	255.9
[M+Na-2H]-	597.27687	238.2
[M]+	576.30165	240.5
[M]-	576.30275	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.30948

239.9

[M+Na]+

599.29142

237.3

[M-H]-

575.29492

248.6

[M+NH4]+

594.33602

240.7

[M+K]+

615.26536

232.8

[M+H-H2O]+

559.29946

227.2

[M+HCOO]-

621.30040

247.1

[M+CH3COO]-

635.31605

255.9

[M+Na-2H]-

597.27687

238.2

[M]+

576.30165

240.5

[M]-

576.30275

240.5

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

Chembl118196

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe