CID 15957735

Schembl6088109

Structural Information

Molecular Formula
C25H28N2O3
SMILES
CC1=CC(=CC(=C1)CN2C(=C(C(=O)NC2=O)C(C)C)C(=O)C3=CC(=CC(=C3)C)C)C
InChI
InChI=1S/C25H28N2O3/c1-14(2)21-22(23(28)20-11-17(5)8-18(6)12-20)27(25(30)26-24(21)29)13-19-9-15(3)7-16(4)10-19/h7-12,14H,13H2,1-6H3,(H,26,29,30)
InChIKey
OKKUFOLHTCXHEF-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-1-[(3,5-dimethylphenyl)methyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

404.21 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.21728 198.8
[M+Na]+ 427.19922 208.4
[M-H]- 403.20272 205.7
[M+NH4]+ 422.24382 206.8
[M+K]+ 443.17316 201.8
[M+H-H2O]+ 387.20726 188.4
[M+HCOO]- 449.20820 215.3
[M+CH3COO]- 463.22385 229.4
[M+Na-2H]- 425.18467 195.1
[M]+ 404.20945 202.2
[M]- 404.21055 202.2
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