CID 15957807

Schembl6087616

Structural Information

Molecular Formula
C25H23N3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=NC3=CC=CC=C3C=C2)C(=O)C4=CC(=CC(=C4)C)C
InChI
InChI=1S/C25H23N3O3/c1-4-20-22(23(29)18-12-15(2)11-16(3)13-18)28(25(31)27-24(20)30)14-19-10-9-17-7-5-6-8-21(17)26-19/h5-13H,4,14H2,1-3H3,(H,27,30,31)
InChIKey
PGJUNPAPWUFYJW-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-5-ethyl-1-(quinolin-2-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

413.17395 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18123 204.2
[M+Na]+ 436.16317 214.2
[M-H]- 412.16667 210.3
[M+NH4]+ 431.20777 210.7
[M+K]+ 452.13711 205.9
[M+H-H2O]+ 396.17121 191.9
[M+HCOO]- 458.17215 219.6
[M+CH3COO]- 472.18780 212.6
[M+Na-2H]- 434.14862 205.0
[M]+ 413.17340 206.6
[M]- 413.17450 206.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe