PubChemLite - Chembl5276316 (C35H27NO4)

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)O

InChI

InChI=1S/C35H27NO4/c37-32-18-16-28(17-19-32)33(38)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/h1-22,37H,23-24H2/b20-13+,30-21+,31-22+

InChIKey

QMSIRGOAEILHHU-ROOOYFERSA-N

Compound name

(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(4-hydroxyphenyl)-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]+	526.20131	232.2
[M+Na]+	548.18325	234.3
[M-H]-	524.18675	242.9
[M+NH4]+	543.22785	233.3
[M+K]+	564.15719	225.0
[M+H-H2O]+	508.19129	217.8
[M+HCOO]-	570.19223	244.9
[M+CH3COO]-	584.20788	236.4
[M+Na-2H]-	546.16870	226.9
[M]+	525.19348	225.6
[M]-	525.19458	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.20131

232.2

[M+Na]+

548.18325

234.3

[M-H]-

524.18675

242.9

[M+NH4]+

543.22785

233.3

[M+K]+

564.15719

225.0

[M+H-H2O]+

508.19129

217.8

[M+HCOO]-

570.19223

244.9

[M+CH3COO]-

584.20788

236.4

[M+Na-2H]-

546.16870

226.9

[M]+

525.19348

225.6

[M]-

525.19458

225.6

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

Chembl5276316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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