PubChemLite - Chembl5269541 (C29H23NO4)

Structural Information

Molecular Formula

SMILES

C\1N(C/C(=C\C2=CC=CC=C2)/C(=O)/C1=C/C3=CC=CC=C3)C(=O)/C=C/C4=CC5=C(OCO5)C=C4

InChI

InChI=1S/C29H23NO4/c31-28(14-12-23-11-13-26-27(17-23)34-20-33-26)30-18-24(15-21-7-3-1-4-8-21)29(32)25(19-30)16-22-9-5-2-6-10-22/h1-17H,18-20H2/b14-12+,24-15+,25-16+

InChIKey

ILFANWLKOIDGAP-QGUFRGFCSA-N

Compound name

(3E,5E)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,5-dibenzylidenepiperidin-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]+	450.17000	211.9
[M+Na]+	472.15194	216.4
[M-H]-	448.15544	224.0
[M+NH4]+	467.19654	218.0
[M+K]+	488.12588	210.6
[M+H-H2O]+	432.15998	200.7
[M+HCOO]-	494.16092	225.6
[M+CH3COO]-	508.17657	219.3
[M+Na-2H]-	470.13739	209.2
[M]+	449.16217	208.6
[M]-	449.16327	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.17000

211.9

[M+Na]+

472.15194

216.4

[M-H]-

448.15544

224.0

[M+NH4]+

467.19654

218.0

[M+K]+

488.12588

210.6

[M+H-H2O]+

432.15998

200.7

[M+HCOO]-

494.16092

225.6

[M+CH3COO]-

508.17657

219.3

[M+Na-2H]-

470.13739

209.2

[M]+

449.16217

208.6

[M]-

449.16327

208.6

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

Chembl5269541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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