CID 5280044

[4-[[6-(3,5-dimethylbenzoyl)-5-isopropyl-2,4-dioxo-pyrimidin-1-yl]methyl]-6-methyl-2-pyridyl]methyl acetate

Structural Information

Molecular Formula
C26H29N3O5
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC(=C3)C)COC(=O)C)C(C)C)C
InChI
InChI=1S/C26H29N3O5/c1-14(2)22-23(24(31)20-8-15(3)7-16(4)9-20)29(26(33)28-25(22)32)12-19-10-17(5)27-21(11-19)13-34-18(6)30/h7-11,14H,12-13H2,1-6H3,(H,28,32,33)
InChIKey
PWIOTZPBMUJVLJ-UHFFFAOYSA-N
Compound name
[4-[[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]-6-methylpyridin-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.21072 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.21800 211.8
[M+Na]+ 486.19994 220.4
[M-H]- 462.20344 217.4
[M+NH4]+ 481.24454 215.6
[M+K]+ 502.17388 214.8
[M+H-H2O]+ 446.20798 200.4
[M+HCOO]- 508.20892 226.1
[M+CH3COO]- 522.22457 239.0
[M+Na-2H]- 484.18539 207.0
[M]+ 463.21017 217.5
[M]- 463.21127 217.5
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.