PubChemLite - Chembl180477 (C25H28N2O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COC/C=C/C2=CC=C(C=C2)O)CC3=CC(=CC(=C3)C)C

InChI

InChI=1S/C25H28N2O4/c1-4-22-23(15-20-13-17(2)12-18(3)14-20)27(25(30)26-24(22)29)16-31-11-5-6-19-7-9-21(28)10-8-19/h5-10,12-14,28H,4,11,15-16H2,1-3H3,(H,26,29,30)/b6-5+

InChIKey

FRZCRCSOCUJYDU-AATRIKPKSA-N

Compound name

6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]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]+	421.21218	205.1
[M+Na]+	443.19412	213.7
[M-H]-	419.19762	210.1
[M+NH4]+	438.23872	211.5
[M+K]+	459.16806	205.7
[M+H-H2O]+	403.20216	193.9
[M+HCOO]-	465.20310	222.2
[M+CH3COO]-	479.21875	225.5
[M+Na-2H]-	441.17957	203.7
[M]+	420.20435	208.6
[M]-	420.20545	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.21218

205.1

[M+Na]+

443.19412

213.7

[M-H]-

419.19762

210.1

[M+NH4]+

438.23872

211.5

[M+K]+

459.16806

205.7

[M+H-H2O]+

403.20216

193.9

[M+HCOO]-

465.20310

222.2

[M+CH3COO]-

479.21875

225.5

[M+Na-2H]-

441.17957

203.7

[M]+

420.20435

208.6

[M]-

420.20545

208.6

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

Chembl180477

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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