PubChemLite - (3z,5z)-3,5-dibenzylidene-1-[4-[(e)-3-oxo-3-phenyl-prop-1-enyl]benzoyl]piperidin-4-one (C35H27NO3)

Structural Information

Molecular Formula

SMILES

C\1N(C/C(=C/C2=CC=CC=C2)/C(=O)/C1=C\C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)/C=C/C(=O)C5=CC=CC=C5

InChI

InChI=1S/C35H27NO3/c37-33(29-14-8-3-9-15-29)21-18-26-16-19-30(20-17-26)35(39)36-24-31(22-27-10-4-1-5-11-27)34(38)32(25-36)23-28-12-6-2-7-13-28/h1-23H,24-25H2/b21-18+,31-22-,32-23-

InChIKey

MHNNQRMGCHBDJA-AHOQHNKHSA-N

Compound name

(3Z,5Z)-3,5-dibenzylidene-1-[4-[(E)-3-oxo-3-phenylprop-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]+	510.20638	229.7
[M+Na]+	532.18832	231.7
[M-H]-	508.19182	241.3
[M+NH4]+	527.23292	231.9
[M+K]+	548.16226	222.0
[M+H-H2O]+	492.19636	215.0
[M+HCOO]-	554.19730	243.7
[M+CH3COO]-	568.21295	234.3
[M+Na-2H]-	530.17377	225.2
[M]+	509.19855	223.0
[M]-	509.19965	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.20638

229.7

[M+Na]+

532.18832

231.7

[M-H]-

508.19182

241.3

[M+NH4]+

527.23292

231.9

[M+K]+

548.16226

222.0

[M+H-H2O]+

492.19636

215.0

[M+HCOO]-

554.19730

243.7

[M+CH3COO]-

568.21295

234.3

[M+Na-2H]-

530.17377

225.2

[M]+

509.19855

223.0

[M]-

509.19965

223.0

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-oxo-3-phenyl-prop-1-enyl]benzoyl]piperidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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