PubChemLite - Chembl392121 (C29H23ClN2O3)

Structural Information

Molecular Formula

SMILES

C\1N(C/C(=C\C2=CC=CC=C2)/C(=O)/C1=C/C3=CC=CC=C3)C(=O)/C=C/C(=O)NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C29H23ClN2O3/c30-25-11-13-26(14-12-25)31-27(33)15-16-28(34)32-19-23(17-21-7-3-1-4-8-21)29(35)24(20-32)18-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,31,33)/b16-15+,23-17+,24-18+

InChIKey

YWPITMFVDLOJPD-PVZJMEAYSA-N

Compound name

(E)-N-(4-chlorophenyl)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enamide

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]+	483.14698	219.1
[M+Na]+	505.12892	223.0
[M-H]-	481.13242	228.6
[M+NH4]+	500.17352	224.4
[M+K]+	521.10286	213.4
[M+H-H2O]+	465.13696	207.1
[M+HCOO]-	527.13790	231.2
[M+CH3COO]-	541.15355	236.0
[M+Na-2H]-	503.11437	216.0
[M]+	482.13915	215.9
[M]-	482.14025	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.14698

219.1

[M+Na]+

505.12892

223.0

[M-H]-

481.13242

228.6

[M+NH4]+

500.17352

224.4

[M+K]+

521.10286

213.4

[M+H-H2O]+

465.13696

207.1

[M+HCOO]-

527.13790

231.2

[M+CH3COO]-

541.15355

236.0

[M+Na-2H]-

503.11437

216.0

[M]+

482.13915

215.9

[M]-

482.14025

215.9

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

Chembl392121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe