PubChemLite - Chembl199147 (C31H36F2N2O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C31H36F2N2O3S/c1-3-35(31(36)22-23-4-14-29(15-5-23)39(2,37)38)28-16-19-34(20-17-28)21-18-30(24-6-10-26(32)11-7-24)25-8-12-27(33)13-9-25/h4-15,28,30H,3,16-22H2,1-2H3

InChIKey

WLNCGIQLHPVTPW-UHFFFAOYSA-N

Compound name

N-[1-[3,3-bis(4-fluorophenyl)propyl]piperidin-4-yl]-N-ethyl-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]+	555.24874	233.6
[M+Na]+	577.23068	235.0
[M-H]-	553.23418	241.0
[M+NH4]+	572.27528	236.0
[M+K]+	593.20462	228.5
[M+H-H2O]+	537.23872	219.4
[M+HCOO]-	599.23966	240.8
[M+CH3COO]-	613.25531	254.5
[M+Na-2H]-	575.21613	228.1
[M]+	554.24091	231.8
[M]-	554.24201	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.24874

233.6

[M+Na]+

577.23068

235.0

[M-H]-

553.23418

241.0

[M+NH4]+

572.27528

236.0

[M+K]+

593.20462

228.5

[M+H-H2O]+

537.23872

219.4

[M+HCOO]-

599.23966

240.8

[M+CH3COO]-

613.25531

254.5

[M+Na-2H]-

575.21613

228.1

[M]+

554.24091

231.8

[M]-

554.24201

231.8

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

Chembl199147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe