PubChemLite - Chembl428552 (C29H24N2O3)

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=CC=C4

InChI

InChI=1S/C29H24N2O3/c32-27(30-26-14-8-3-9-15-26)16-17-28(33)31-20-24(18-22-10-4-1-5-11-22)29(34)25(21-31)19-23-12-6-2-7-13-23/h1-19H,20-21H2,(H,30,32)/b17-16+,24-18+,25-19+

InChIKey

CQVQWHYADZWSIO-GPYHVJMRSA-N

Compound name

(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxo-N-phenylbut-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]+	449.18596	211.6
[M+Na]+	471.16790	213.7
[M-H]-	447.17140	220.8
[M+NH4]+	466.21250	216.8
[M+K]+	487.14184	205.3
[M+H-H2O]+	431.17594	198.8
[M+HCOO]-	493.17688	228.1
[M+CH3COO]-	507.19253	231.4
[M+Na-2H]-	469.15335	209.6
[M]+	448.17813	205.1
[M]-	448.17923	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18596

211.6

[M+Na]+

471.16790

213.7

[M-H]-

447.17140

220.8

[M+NH4]+

466.21250

216.8

[M+K]+

487.14184

205.3

[M+H-H2O]+

431.17594

198.8

[M+HCOO]-

493.17688

228.1

[M+CH3COO]-

507.19253

231.4

[M+Na-2H]-

469.15335

209.6

[M]+

448.17813

205.1

[M]-

448.17923

205.1

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

Chembl428552

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe