PubChemLite - Chembl236948 (C29H22Cl2N2O3)

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)Cl

InChI

InChI=1S/C29H22Cl2N2O3/c30-25-12-11-24(17-26(25)31)32-27(34)13-14-28(35)33-18-22(15-20-7-3-1-4-8-20)29(36)23(19-33)16-21-9-5-2-6-10-21/h1-17H,18-19H2,(H,32,34)/b14-13+,22-15+,23-16+

InChIKey

CLGSEGKWQPYEFQ-ZCCOXMQLSA-N

Compound name

(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-N-(3,4-dichlorophenyl)-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]+	517.10805	224.8
[M+Na]+	539.08999	230.1
[M-H]-	515.09349	233.8
[M+NH4]+	534.13459	229.7
[M+K]+	555.06393	219.8
[M+H-H2O]+	499.09803	213.5
[M+HCOO]-	561.09897	232.0
[M+CH3COO]-	575.11462	240.8
[M+Na-2H]-	537.07544	220.3
[M]+	516.10022	223.9
[M]-	516.10132	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.10805

224.8

[M+Na]+

539.08999

230.1

[M-H]-

515.09349

233.8

[M+NH4]+

534.13459

229.7

[M+K]+

555.06393

219.8

[M+H-H2O]+

499.09803

213.5

[M+HCOO]-

561.09897

232.0

[M+CH3COO]-

575.11462

240.8

[M+Na-2H]-

537.07544

220.3

[M]+

516.10022

223.9

[M]-

516.10132

223.9

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

Chembl236948

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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