CID 5280045

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

Structural Information

Molecular Formula
C25H26ClN3O5
SMILES
CC1=CC(=CC(=C1)Cl)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC(=C3)C)COC(=O)C)C(C)C
InChI
InChI=1S/C25H26ClN3O5/c1-13(2)21-22(23(31)18-6-14(3)7-19(26)10-18)29(25(33)28-24(21)32)11-17-8-15(4)27-20(9-17)12-34-16(5)30/h6-10,13H,11-12H2,1-5H3,(H,28,32,33)
InChIKey
QZSWBMVSLPFTFN-UHFFFAOYSA-N
Compound name
[4-[[6-(3-chloro-5-methylbenzoyl)-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

483.1561 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.16338 211.2
[M+Na]+ 506.14532 220.8
[M-H]- 482.14882 216.8
[M+NH4]+ 501.18992 215.2
[M+K]+ 522.11926 214.3
[M+H-H2O]+ 466.15336 200.4
[M+HCOO]- 528.15430 221.5
[M+CH3COO]- 542.16995 239.5
[M+Na-2H]- 504.13077 206.7
[M]+ 483.15555 218.9
[M]- 483.15665 218.9
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.