PubChemLite - N-[3-(4-benzylpiperidin-1-yl)propyl]-n-(3,4-difluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide (C27H33F2N3O2)

Structural Information

Molecular Formula

SMILES

CN1CC(CC1=O)C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC(=C(C=C4)F)F

InChI

InChI=1S/C27H33F2N3O2/c1-30-19-22(17-26(30)33)27(34)32(23-8-9-24(28)25(29)18-23)13-5-12-31-14-10-21(11-15-31)16-20-6-3-2-4-7-20/h2-4,6-9,18,21-22H,5,10-17,19H2,1H3

InChIKey

YPKGQJPZZNUXNL-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-N-(3,4-difluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

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]+	470.26138	216.8
[M+Na]+	492.24332	218.8
[M-H]-	468.24682	223.8
[M+NH4]+	487.28792	223.2
[M+K]+	508.21726	212.5
[M+H-H2O]+	452.25136	202.5
[M+HCOO]-	514.25230	229.2
[M+CH3COO]-	528.26795	241.3
[M+Na-2H]-	490.22877	208.8
[M]+	469.25355	210.8
[M]-	469.25465	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26138

216.8

[M+Na]+

492.24332

218.8

[M-H]-

468.24682

223.8

[M+NH4]+

487.28792

223.2

[M+K]+

508.21726

212.5

[M+H-H2O]+

452.25136

202.5

[M+HCOO]-

514.25230

229.2

[M+CH3COO]-

528.26795

241.3

[M+Na-2H]-

490.22877

208.8

[M]+

469.25355

210.8

[M]-

469.25465

210.8

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

N-[3-(4-benzylpiperidin-1-yl)propyl]-n-(3,4-difluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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