PubChemLite - (3z,5z)-3,5-dibenzylidene-1-[4-[(e)-3-(3,4-dimethoxyphenyl)-3-oxo-prop-1-enyl]benzoyl]piperidin-4-one (C37H31NO5)

Structural Information

Molecular Formula

SMILES

COC1=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)OC

InChI

InChI=1S/C37H31NO5/c1-42-34-20-18-30(23-35(34)43-2)33(39)19-15-26-13-16-29(17-14-26)37(41)38-24-31(21-27-9-5-3-6-10-27)36(40)32(25-38)22-28-11-7-4-8-12-28/h3-23H,24-25H2,1-2H3/b19-15+,31-21-,32-22-

InChIKey

FJDGWTMWEDCBBS-PJUUETRSSA-N

Compound name

(3Z,5Z)-3,5-dibenzylidene-1-[4-[(E)-3-(3,4-dimethoxyphenyl)-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]+	570.22748	243.7
[M+Na]+	592.20942	245.9
[M-H]-	568.21292	255.7
[M+NH4]+	587.25402	243.7
[M+K]+	608.18336	238.0
[M+H-H2O]+	552.21746	228.4
[M+HCOO]-	614.21840	257.2
[M+CH3COO]-	628.23405	254.2
[M+Na-2H]-	590.19487	237.2
[M]+	569.21965	241.2
[M]-	569.22075	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.22748

243.7

[M+Na]+

592.20942

245.9

[M-H]-

568.21292

255.7

[M+NH4]+

587.25402

243.7

[M+K]+

608.18336

238.0

[M+H-H2O]+

552.21746

228.4

[M+HCOO]-

614.21840

257.2

[M+CH3COO]-

628.23405

254.2

[M+Na-2H]-

590.19487

237.2

[M]+

569.21965

241.2

[M]-

569.22075

241.2

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-dimethoxyphenyl)-3-oxo-prop-1-enyl]benzoyl]piperidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe