PubChemLite - Chembl1951907 (C32H47N3O5S2)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2CCN(CC2)S(=O)(=O)CC)C3=CC=CC=C3)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C32H47N3O5S2/c1-4-35(32(36)25-26-11-13-30(14-12-26)41(3,37)38)29-17-20-33(21-18-29)22-19-31(27-9-7-6-8-10-27)28-15-23-34(24-16-28)42(39,40)5-2/h6-14,28-29,31H,4-5,15-25H2,1-3H3

InChIKey

HGUBMNSXGREHNN-UHFFFAOYSA-N

Compound name

N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

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]+	618.30298	241.3
[M+Na]+	640.28492	238.3
[M-H]-	616.28842	247.6
[M+NH4]+	635.32952	239.7
[M+K]+	656.25886	233.1
[M+H-H2O]+	600.29296	230.1
[M+HCOO]-	662.29390	239.6
[M+CH3COO]-	676.30955	261.2
[M+Na-2H]-	638.27037	238.4
[M]+	617.29515	239.9
[M]-	617.29625	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.30298

241.3

[M+Na]+

640.28492

238.3

[M-H]-

616.28842

247.6

[M+NH4]+

635.32952

239.7

[M+K]+

656.25886

233.1

[M+H-H2O]+

600.29296

230.1

[M+HCOO]-

662.29390

239.6

[M+CH3COO]-

676.30955

261.2

[M+Na-2H]-

638.27037

238.4

[M]+

617.29515

239.9

[M]-

617.29625

239.9

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

Chembl1951907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe