PubChemLite - 1-[(4-benzyloxyphenyl)methoxymethyl]-6-[(3,5-dimethylphenyl)methyl]-5-ethyl-pyrimidine-2,4-dione (C30H32N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COCC2=CC=C(C=C2)OCC3=CC=CC=C3)CC4=CC(=CC(=C4)C)C

InChI

InChI=1S/C30H32N2O4/c1-4-27-28(17-25-15-21(2)14-22(3)16-25)32(30(34)31-29(27)33)20-35-18-24-10-12-26(13-11-24)36-19-23-8-6-5-7-9-23/h5-16H,4,17-20H2,1-3H3,(H,31,33,34)

InChIKey

FESZXVHRYDNNFM-UHFFFAOYSA-N

Compound name

6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[(4-phenylmethoxyphenyl)methoxymethyl]pyrimidine-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]+	485.24348	224.0
[M+Na]+	507.22542	231.3
[M-H]-	483.22892	232.6
[M+NH4]+	502.27002	227.4
[M+K]+	523.19936	223.4
[M+H-H2O]+	467.23346	210.0
[M+HCOO]-	529.23440	241.4
[M+CH3COO]-	543.25005	239.6
[M+Na-2H]-	505.21087	222.5
[M]+	484.23565	228.4
[M]-	484.23675	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.24348

224.0

[M+Na]+

507.22542

231.3

[M-H]-

483.22892

232.6

[M+NH4]+

502.27002

227.4

[M+K]+

523.19936

223.4

[M+H-H2O]+

467.23346

210.0

[M+HCOO]-

529.23440

241.4

[M+CH3COO]-

543.25005

239.6

[M+Na-2H]-

505.21087

222.5

[M]+

484.23565

228.4

[M]-

484.23675

228.4

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

1-[(4-benzyloxyphenyl)methoxymethyl]-6-[(3,5-dimethylphenyl)methyl]-5-ethyl-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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