PubChemLite - 1-(4-acetylbenzoyl)-n-[[1-[(4-chlorophenyl)methyl]-4-piperidyl]methyl]pyrrolidine-2-carboxamide (C27H32ClN3O3)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=C(C=C1)C(=O)N2CCCC2C(=O)NCC3CCN(CC3)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H32ClN3O3/c1-19(32)22-6-8-23(9-7-22)27(34)31-14-2-3-25(31)26(33)29-17-20-12-15-30(16-13-20)18-21-4-10-24(28)11-5-21/h4-11,20,25H,2-3,12-18H2,1H3,(H,29,33)

InChIKey

QBJVKWLPHBYNEL-UHFFFAOYSA-N

Compound name

1-(4-acetylbenzoyl)-N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]pyrrolidine-2-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]+	482.22051	218.1
[M+Na]+	504.20245	219.2
[M-H]-	480.20595	226.2
[M+NH4]+	499.24705	223.9
[M+K]+	520.17639	212.6
[M+H-H2O]+	464.21049	206.5
[M+HCOO]-	526.21143	226.1
[M+CH3COO]-	540.22708	237.9
[M+Na-2H]-	502.18790	210.6
[M]+	481.21268	214.5
[M]-	481.21378	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22051

218.1

[M+Na]+

504.20245

219.2

[M-H]-

480.20595

226.2

[M+NH4]+

499.24705

223.9

[M+K]+

520.17639

212.6

[M+H-H2O]+

464.21049

206.5

[M+HCOO]-

526.21143

226.1

[M+CH3COO]-

540.22708

237.9

[M+Na-2H]-

502.18790

210.6

[M]+

481.21268

214.5

[M]-

481.21378

214.5

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

1-(4-acetylbenzoyl)-n-[[1-[(4-chlorophenyl)methyl]-4-piperidyl]methyl]pyrrolidine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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