PubChemLite - Schembl7458312 (C28H34FN3O3)

Structural Information

Molecular Formula

SMILES

CN1CC(CC1=O)C(=O)N(CCCCN2CCC(CC2)C(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4

InChI

InChI=1S/C28H34FN3O3/c1-30-20-23(19-26(30)33)28(35)32(25-7-3-2-4-8-25)16-6-5-15-31-17-13-22(14-18-31)27(34)21-9-11-24(29)12-10-21/h2-4,7-12,22-23H,5-6,13-20H2,1H3

InChIKey

LQLHYAAEMBCTKK-UHFFFAOYSA-N

Compound name

N-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1-methyl-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]+	480.26570	218.4
[M+Na]+	502.24764	218.6
[M-H]-	478.25114	226.2
[M+NH4]+	497.29224	223.7
[M+K]+	518.22158	213.4
[M+H-H2O]+	462.25568	204.9
[M+HCOO]-	524.25662	230.8
[M+CH3COO]-	538.27227	242.7
[M+Na-2H]-	500.23309	210.5
[M]+	479.25787	213.4
[M]-	479.25897	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.26570

218.4

[M+Na]+

502.24764

218.6

[M-H]-

478.25114

226.2

[M+NH4]+

497.29224

223.7

[M+K]+

518.22158

213.4

[M+H-H2O]+

462.25568

204.9

[M+HCOO]-

524.25662

230.8

[M+CH3COO]-

538.27227

242.7

[M+Na-2H]-

500.23309

210.5

[M]+

479.25787

213.4

[M]-

479.25897

213.4

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

Schembl7458312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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