PubChemLite - Chembl5284906 (C31H29NO5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2C/C(=C\C3=CC=CC=C3)/C(=O)/C(=C/C4=CC=CC=C4)/C2

InChI

InChI=1S/C31H29NO5/c1-35-27-18-24(19-28(36-2)31(27)37-3)14-15-29(33)32-20-25(16-22-10-6-4-7-11-22)30(34)26(21-32)17-23-12-8-5-9-13-23/h4-19H,20-21H2,1-3H3/b15-14+,25-16+,26-17+

InChIKey

AQBUYJNRDRBPCK-KWRVDLKOSA-N

Compound name

(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-one

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]+	496.21184	224.2
[M+Na]+	518.19378	228.4
[M-H]-	494.19728	234.2
[M+NH4]+	513.23838	228.6
[M+K]+	534.16772	221.6
[M+H-H2O]+	478.20182	210.9
[M+HCOO]-	540.20276	239.9
[M+CH3COO]-	554.21841	240.6
[M+Na-2H]-	516.17923	219.7
[M]+	495.20401	224.3
[M]-	495.20511	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.21184

224.2

[M+Na]+

518.19378

228.4

[M-H]-

494.19728

234.2

[M+NH4]+

513.23838

228.6

[M+K]+

534.16772

221.6

[M+H-H2O]+

478.20182

210.9

[M+HCOO]-

540.20276

239.9

[M+CH3COO]-

554.21841

240.6

[M+Na-2H]-

516.17923

219.7

[M]+

495.20401

224.3

[M]-

495.20511

224.3

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

Chembl5284906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe