PubChemLite - Schembl7455514 (C32H43N3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2CC(CC2=O)C(=O)N(CCCN3CCC(CC3)CC4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C32H43N3O2/c36-31-24-28(25-35(31)30-15-8-3-9-16-30)32(37)34(29-13-6-2-7-14-29)20-10-19-33-21-17-27(18-22-33)23-26-11-4-1-5-12-26/h1-2,4-7,11-14,27-28,30H,3,8-10,15-25H2

InChIKey

MBQUBNJZVODWLO-UHFFFAOYSA-N

Compound name

N-[3-(4-benzylpiperidin-1-yl)propyl]-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-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]+	502.34282	225.8
[M+Na]+	524.32476	221.4
[M-H]-	500.32826	235.7
[M+NH4]+	519.36936	229.0
[M+K]+	540.29870	215.3
[M+H-H2O]+	484.33280	211.1
[M+HCOO]-	546.33374	235.2
[M+CH3COO]-	560.34939	228.6
[M+Na-2H]-	522.31021	217.1
[M]+	501.33499	215.3
[M]-	501.33609	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.34282

225.8

[M+Na]+

524.32476

221.4

[M-H]-

500.32826

235.7

[M+NH4]+

519.36936

229.0

[M+K]+

540.29870

215.3

[M+H-H2O]+

484.33280

211.1

[M+HCOO]-

546.33374

235.2

[M+CH3COO]-

560.34939

228.6

[M+Na-2H]-

522.31021

217.1

[M]+

501.33499

215.3

[M]-

501.33609

215.3

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

Schembl7455514

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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