PubChemLite - Chembl5284850 (C30H27NO4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C/C(=O)N2C/C(=C\C3=CC=CC=C3)/C(=O)/C(=C/C4=CC=CC=C4)/C2)OC

InChI

InChI=1S/C30H27NO4/c1-34-27-15-13-24(19-28(27)35-2)14-16-29(32)31-20-25(17-22-9-5-3-6-10-22)30(33)26(21-31)18-23-11-7-4-8-12-23/h3-19H,20-21H2,1-2H3/b16-14+,25-17+,26-18+

InChIKey

ZPFCIFIXHMDNOR-JHXUBLHGSA-N

Compound name

(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(3,4-dimethoxyphenyl)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]+	466.20128	217.2
[M+Na]+	488.18322	221.3
[M-H]-	464.18672	227.0
[M+NH4]+	483.22782	222.7
[M+K]+	504.15716	213.7
[M+H-H2O]+	448.19126	204.2
[M+HCOO]-	510.19220	233.2
[M+CH3COO]-	524.20785	234.2
[M+Na-2H]-	486.16867	213.7
[M]+	465.19345	215.1
[M]-	465.19455	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.20128

217.2

[M+Na]+

488.18322

221.3

[M-H]-

464.18672

227.0

[M+NH4]+

483.22782

222.7

[M+K]+

504.15716

213.7

[M+H-H2O]+

448.19126

204.2

[M+HCOO]-

510.19220

233.2

[M+CH3COO]-

524.20785

234.2

[M+Na-2H]-

486.16867

213.7

[M]+

465.19345

215.1

[M]-

465.19455

215.1

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

Chembl5284850

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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