PubChemLite - Chembl120513 (C34H44N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

LOLWRZCPZJOLKK-UHFFFAOYSA-N

Compound name

benzyl N-[1-[5-(benzenesulfonyl)-3-phenylheptyl]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	240.4
[M+Na]+	599.29142	237.1
[M-H]-	575.29492	248.9
[M+NH4]+	594.33602	241.0
[M+K]+	615.26536	232.5
[M+H-H2O]+	559.29946	227.4
[M+HCOO]-	621.30040	248.0
[M+CH3COO]-	635.31605	256.2
[M+Na-2H]-	597.27687	236.4
[M]+	576.30165	240.8
[M]-	576.30275	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.30948

240.4

[M+Na]+

599.29142

237.1

[M-H]-

575.29492

248.9

[M+NH4]+

594.33602

241.0

[M+K]+

615.26536

232.5

[M+H-H2O]+

559.29946

227.4

[M+HCOO]-

621.30040

248.0

[M+CH3COO]-

635.31605

256.2

[M+Na-2H]-

597.27687

236.4

[M]+

576.30165

240.8

[M]-

576.30275

240.8

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

Chembl120513

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe