CID 16077330

Chembl374587

Structural Information

Molecular Formula
C26H20N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC#CC2=CC=CC=C2)C(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C26H20N2O3/c1-2-20-23(24(29)22-16-8-14-19-13-6-7-15-21(19)22)28(26(31)27-25(20)30)17-9-12-18-10-4-3-5-11-18/h3-8,10-11,13-16H,2,17H2,1H3,(H,27,30,31)
InChIKey
XMJMNVGPMNWHAA-UHFFFAOYSA-N
Compound name
5-ethyl-6-(naphthalene-1-carbonyl)-1-(3-phenylprop-2-ynyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.1474 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15468 206.9
[M+Na]+ 431.13662 217.5
[M-H]- 407.14012 209.5
[M+NH4]+ 426.18122 212.7
[M+K]+ 447.11056 205.5
[M+H-H2O]+ 391.14466 189.2
[M+HCOO]- 453.14560 217.6
[M+CH3COO]- 467.16125 212.7
[M+Na-2H]- 429.12207 206.3
[M]+ 408.14685 201.0
[M]- 408.14795 201.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.