PubChemLite - Schembl7464185 (C29H36FN3O3)

Structural Information

Molecular Formula

SMILES

CN1CC(CC1=O)C(=O)N(CCCCCN2CCC(CC2)C(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4

InChI

InChI=1S/C29H36FN3O3/c1-31-21-24(20-27(31)34)29(36)33(26-8-4-2-5-9-26)17-7-3-6-16-32-18-14-23(15-19-32)28(35)22-10-12-25(30)13-11-22/h2,4-5,8-13,23-24H,3,6-7,14-21H2,1H3

InChIKey

JIGAEYJIAMZACL-UHFFFAOYSA-N

Compound name

N-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]-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]+	494.28136	222.6
[M+Na]+	516.26330	222.4
[M-H]-	492.26680	230.3
[M+NH4]+	511.30790	227.3
[M+K]+	532.23724	217.0
[M+H-H2O]+	476.27134	209.0
[M+HCOO]-	538.27228	234.7
[M+CH3COO]-	552.28793	245.6
[M+Na-2H]-	514.24875	214.2
[M]+	493.27353	217.9
[M]-	493.27463	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.28136

222.6

[M+Na]+

516.26330

222.4

[M-H]-

492.26680

230.3

[M+NH4]+

511.30790

227.3

[M+K]+

532.23724

217.0

[M+H-H2O]+

476.27134

209.0

[M+HCOO]-

538.27228

234.7

[M+CH3COO]-

552.28793

245.6

[M+Na-2H]-

514.24875

214.2

[M]+

493.27353

217.9

[M]-

493.27463

217.9

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

Schembl7464185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe