PubChemLite - 1,3-bis[(e)-cinnamyl]-5-isopropyl-6-(naphthalene-1-carbonyl)pyrimidine-2,4-dione (C36H32N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=O)N(C1=O)C/C=C/C2=CC=CC=C2)C/C=C/C3=CC=CC=C3)C(=O)C4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C36H32N2O3/c1-26(2)32-33(34(39)31-23-11-21-29-20-9-10-22-30(29)31)37(24-12-18-27-14-5-3-6-15-27)36(41)38(35(32)40)25-13-19-28-16-7-4-8-17-28/h3-23,26H,24-25H2,1-2H3/b18-12+,19-13+

InChIKey

AYHLLNYAGYZNQA-KLCVKJMQSA-N

Compound name

6-(naphthalene-1-carbonyl)-1,3-bis[(E)-3-phenylprop-2-enyl]-5-propan-2-ylpyrimidine-2,4-dione

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]+	541.24858	240.3
[M+Na]+	563.23052	245.8
[M-H]-	539.23402	249.7
[M+NH4]+	558.27512	241.9
[M+K]+	579.20446	235.8
[M+H-H2O]+	523.23856	224.9
[M+HCOO]-	585.23950	254.7
[M+CH3COO]-	599.25515	245.3
[M+Na-2H]-	561.21597	237.4
[M]+	540.24075	241.4
[M]-	540.24185	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24858

240.3

[M+Na]+

563.23052

245.8

[M-H]-

539.23402

249.7

[M+NH4]+

558.27512

241.9

[M+K]+

579.20446

235.8

[M+H-H2O]+

523.23856

224.9

[M+HCOO]-

585.23950

254.7

[M+CH3COO]-

599.25515

245.3

[M+Na-2H]-

561.21597

237.4

[M]+

540.24075

241.4

[M]-

540.24185

241.4

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

1,3-bis[(e)-cinnamyl]-5-isopropyl-6-(naphthalene-1-carbonyl)pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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