PubChemLite - Chembl5281714 (C36H29NO3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)N3C/C(=C\C4=CC=CC=C4)/C(=O)/C(=C/C5=CC=CC=C5)/C3

InChI

InChI=1S/C36H29NO3/c1-26-12-17-30(18-13-26)34(38)21-16-27-14-19-31(20-15-27)36(40)37-24-32(22-28-8-4-2-5-9-28)35(39)33(25-37)23-29-10-6-3-7-11-29/h2-23H,24-25H2,1H3/b21-16+,32-22+,33-23+

InChIKey

XLZWMPWRUJWXDB-GSTQTGETSA-N

Compound name

(3E,5E)-3,5-dibenzylidene-1-[4-[(E)-3-(4-methylphenyl)-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]+	524.22198	234.0
[M+Na]+	546.20392	236.4
[M-H]-	522.20742	245.7
[M+NH4]+	541.24852	235.9
[M+K]+	562.17786	226.7
[M+H-H2O]+	506.21196	219.2
[M+HCOO]-	568.21290	247.6
[M+CH3COO]-	582.22855	238.6
[M+Na-2H]-	544.18937	228.3
[M]+	523.21415	228.1
[M]-	523.21525	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.22198

234.0

[M+Na]+

546.20392

236.4

[M-H]-

522.20742

245.7

[M+NH4]+

541.24852

235.9

[M+K]+

562.17786

226.7

[M+H-H2O]+

506.21196

219.2

[M+HCOO]-

568.21290

247.6

[M+CH3COO]-

582.22855

238.6

[M+Na-2H]-

544.18937

228.3

[M]+

523.21415

228.1

[M]-

523.21525

228.1

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

Chembl5281714

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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