PubChemLite - Chembl236950 (C30H26N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)/C=C/C(=O)N2C/C(=C\C3=CC=CC=C3)/C(=O)/C(=C/C4=CC=CC=C4)/C2

InChI

InChI=1S/C30H26N2O3/c1-22-12-14-27(15-13-22)31-28(33)16-17-29(34)32-20-25(18-23-8-4-2-5-9-23)30(35)26(21-32)19-24-10-6-3-7-11-24/h2-19H,20-21H2,1H3,(H,31,33)/b17-16+,25-18+,26-19+

InChIKey

OKRHXWBUSOCFBR-XWAIBNHXSA-N

Compound name

(E)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-N-(4-methylphenyl)-4-oxobut-2-enamide

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]+	463.20162	216.1
[M+Na]+	485.18356	218.7
[M-H]-	461.18706	225.5
[M+NH4]+	480.22816	221.1
[M+K]+	501.15750	210.2
[M+H-H2O]+	445.19160	203.3
[M+HCOO]-	507.19254	232.2
[M+CH3COO]-	521.20819	235.6
[M+Na-2H]-	483.16901	212.9
[M]+	462.19379	210.4
[M]-	462.19489	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.20162

216.1

[M+Na]+

485.18356

218.7

[M-H]-

461.18706

225.5

[M+NH4]+

480.22816

221.1

[M+K]+

501.15750

210.2

[M+H-H2O]+

445.19160

203.3

[M+HCOO]-

507.19254

232.2

[M+CH3COO]-

521.20819

235.6

[M+Na-2H]-

483.16901

212.9

[M]+

462.19379

210.4

[M]-

462.19489

210.4

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

Chembl236950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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