CID 5280046

2,4(1h,3h)-pyrimidinedione, 6-(3,5-dimethylbenzoyl)-1-[[2-(hydroxymethyl)-4-pyridinyl]methyl]-5-(1-methylethyl)-

Structural Information

Molecular Formula
C23H25N3O4
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC=C3)CO)C(C)C)C
InChI
InChI=1S/C23H25N3O4/c1-13(2)19-20(21(28)17-8-14(3)7-15(4)9-17)26(23(30)25-22(19)29)11-16-5-6-24-18(10-16)12-27/h5-10,13,27H,11-12H2,1-4H3,(H,25,29,30)
InChIKey
VCWJHVQTJNAWMW-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-1-[[2-(hydroxymethyl)pyridin-4-yl]methyl]-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.1845 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19178 199.3
[M+Na]+ 430.17372 208.2
[M-H]- 406.17722 203.6
[M+NH4]+ 425.21832 204.7
[M+K]+ 446.14766 201.4
[M+H-H2O]+ 390.18176 188.3
[M+HCOO]- 452.18270 213.8
[M+CH3COO]- 466.19835 225.0
[M+Na-2H]- 428.15917 197.0
[M]+ 407.18395 201.7
[M]- 407.18505 201.7
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

No patent data available for this compound.