PubChemLite - 2,4(1h,3h)-pyrimidinedione, 6-[(3,5-dimethylphenyl)methyl]-1-[[[(2e)-2-methyl-3-phenyl-2-propenyl]oxy]methyl]-5-propyl- (C27H32N2O3)

Structural Information

Molecular Formula

SMILES

CCCC1=C(N(C(=O)NC1=O)COC/C(=C/C2=CC=CC=C2)/C)CC3=CC(=CC(=C3)C)C

InChI

InChI=1S/C27H32N2O3/c1-5-9-24-25(16-23-13-19(2)12-20(3)14-23)29(27(31)28-26(24)30)18-32-17-21(4)15-22-10-7-6-8-11-22/h6-8,10-15H,5,9,16-18H2,1-4H3,(H,28,30,31)/b21-15+

InChIKey

PRVDLVWELSBFRE-RCCKNPSSSA-N

Compound name

6-[(3,5-dimethylphenyl)methyl]-1-[[(E)-2-methyl-3-phenylprop-2-enoxy]methyl]-5-propylpyrimidine-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]+	433.24858	209.8
[M+Na]+	455.23052	217.1
[M-H]-	431.23402	215.4
[M+NH4]+	450.27512	216.2
[M+K]+	471.20446	209.2
[M+H-H2O]+	415.23856	198.1
[M+HCOO]-	477.23950	226.6
[M+CH3COO]-	491.25515	230.9
[M+Na-2H]-	453.21597	207.4
[M]+	432.24075	213.4
[M]-	432.24185	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.24858

209.8

[M+Na]+

455.23052

217.1

[M-H]-

431.23402

215.4

[M+NH4]+

450.27512

216.2

[M+K]+

471.20446

209.2

[M+H-H2O]+

415.23856

198.1

[M+HCOO]-

477.23950

226.6

[M+CH3COO]-

491.25515

230.9

[M+Na-2H]-

453.21597

207.4

[M]+

432.24075

213.4

[M]-

432.24185

213.4

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

2,4(1h,3h)-pyrimidinedione, 6-[(3,5-dimethylphenyl)methyl]-1-[[[(2e)-2-methyl-3-phenyl-2-propenyl]oxy]methyl]-5-propyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe