PubChemLite - Chembl5287486 (C35H26ClNO3)

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=C(C=C5)Cl

InChI

InChI=1S/C35H26ClNO3/c36-32-18-16-28(17-19-32)33(38)20-13-25-11-14-29(15-12-25)35(40)37-23-30(21-26-7-3-1-4-8-26)34(39)31(24-37)22-27-9-5-2-6-10-27/h1-22H,23-24H2/b20-13+,30-21+,31-22+

InChIKey

FPEMUEDCPCBZJD-ROOOYFERSA-N

Compound name

(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(4-chlorophenyl)-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]+	544.16738	237.0
[M+Na]+	566.14932	240.8
[M-H]-	542.15282	248.7
[M+NH4]+	561.19392	239.2
[M+K]+	582.12326	230.0
[M+H-H2O]+	526.15736	222.7
[M+HCOO]-	588.15830	246.6
[M+CH3COO]-	602.17395	241.6
[M+Na-2H]-	564.13477	231.3
[M]+	543.15955	233.7
[M]-	543.16065	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.16738

237.0

[M+Na]+

566.14932

240.8

[M-H]-

542.15282

248.7

[M+NH4]+

561.19392

239.2

[M+K]+

582.12326

230.0

[M+H-H2O]+

526.15736

222.7

[M+HCOO]-

588.15830

246.6

[M+CH3COO]-

602.17395

241.6

[M+Na-2H]-

564.13477

231.3

[M]+

543.15955

233.7

[M]-

543.16065

233.7

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

Chembl5287486

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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