PubChemLite - (3z,5z)-3,5-dibenzylidene-1-[4-[(e)-3-(3,4-dimethylphenyl)-3-oxo-prop-1-enyl]benzoyl]piperidin-4-one (C37H31NO3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=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)C

InChI

InChI=1S/C37H31NO3/c1-26-13-17-32(21-27(26)2)35(39)20-16-28-14-18-31(19-15-28)37(41)38-24-33(22-29-9-5-3-6-10-29)36(40)34(25-38)23-30-11-7-4-8-12-30/h3-23H,24-25H2,1-2H3/b20-16+,33-22-,34-23-

InChIKey

BEHSSTPSRGZDDZ-ZILXZWEXSA-N

Compound name

(3Z,5Z)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethylphenyl)-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]+	538.23768	238.2
[M+Na]+	560.21962	241.0
[M-H]-	536.22312	250.1
[M+NH4]+	555.26422	239.8
[M+K]+	576.19356	231.2
[M+H-H2O]+	520.22766	223.3
[M+HCOO]-	582.22860	251.4
[M+CH3COO]-	596.24425	242.6
[M+Na-2H]-	558.20507	231.3
[M]+	537.22985	233.0
[M]-	537.23095	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.23768

238.2

[M+Na]+

560.21962

241.0

[M-H]-

536.22312

250.1

[M+NH4]+

555.26422

239.8

[M+K]+

576.19356

231.2

[M+H-H2O]+

520.22766

223.3

[M+HCOO]-

582.22860

251.4

[M+CH3COO]-

596.24425

242.6

[M+Na-2H]-

558.20507

231.3

[M]+

537.22985

233.0

[M]-

537.23095

233.0

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

(3z,5z)-3,5-dibenzylidene-1-[4-[(e)-3-(3,4-dimethylphenyl)-3-oxo-prop-1-enyl]benzoyl]piperidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe