PubChemLite - Chembl5271270 (C35H26N2O5)

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)[N+](=O)[O-]

InChI

InChI=1S/C35H26N2O5/c38-33(28-16-18-32(19-17-28)37(41)42)20-13-25-11-14-29(15-12-25)35(40)36-23-30(21-26-7-3-1-4-8-26)34(39)31(24-36)22-27-9-5-2-6-10-27/h1-22H,23-24H2/b20-13+,30-21+,31-22+

InChIKey

LOWQXLOYGNVJCF-ROOOYFERSA-N

Compound name

(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(4-nitrophenyl)-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]+	555.19142	239.2
[M+Na]+	577.17336	238.8
[M-H]-	553.17686	250.7
[M+NH4]+	572.21796	238.3
[M+K]+	593.14730	226.4
[M+H-H2O]+	537.18140	228.2
[M+HCOO]-	599.18234	253.6
[M+CH3COO]-	613.19799	244.0
[M+Na-2H]-	575.15881	236.2
[M]+	554.18359	231.5
[M]-	554.18469	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.19142

239.2

[M+Na]+

577.17336

238.8

[M-H]-

553.17686

250.7

[M+NH4]+

572.21796

238.3

[M+K]+

593.14730

226.4

[M+H-H2O]+

537.18140

228.2

[M+HCOO]-

599.18234

253.6

[M+CH3COO]-

613.19799

244.0

[M+Na-2H]-

575.15881

236.2

[M]+

554.18359

231.5

[M]-

554.18469

231.5

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

Chembl5271270

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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