PubChemLite - Chembl5283951 (C36H29NO4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)N3C/C(=C\C4=CC=CC=C4)/C(=O)/C(=C/C5=CC=CC=C5)/C3

InChI

InChI=1S/C36H29NO4/c1-41-33-19-17-29(18-20-33)34(38)21-14-26-12-15-30(16-13-26)36(40)37-24-31(22-27-8-4-2-5-9-27)35(39)32(25-37)23-28-10-6-3-7-11-28/h2-23H,24-25H2,1H3/b21-14+,31-22+,32-23+

InChIKey

MJGYYNARKNILGW-FCCBTVAVSA-N

Compound name

(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoyl]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]+	540.21694	236.9
[M+Na]+	562.19888	238.9
[M-H]-	538.20238	248.6
[M+NH4]+	557.24348	238.0
[M+K]+	578.17282	230.1
[M+H-H2O]+	522.20692	221.8
[M+HCOO]-	584.20786	250.6
[M+CH3COO]-	598.22351	241.2
[M+Na-2H]-	560.18433	231.3
[M]+	539.20911	232.2
[M]-	539.21021	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.21694

236.9

[M+Na]+

562.19888

238.9

[M-H]-

538.20238

248.6

[M+NH4]+

557.24348

238.0

[M+K]+

578.17282

230.1

[M+H-H2O]+

522.20692

221.8

[M+HCOO]-

584.20786

250.6

[M+CH3COO]-

598.22351

241.2

[M+Na-2H]-

560.18433

231.3

[M]+

539.20911

232.2

[M]-

539.21021

232.2

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

Chembl5283951

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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