CID 5280040

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

Structural Information

Molecular Formula
C23H25N3O4
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=[N+](C=C3)[O-])C)C(C)C)C
InChI
InChI=1S/C23H25N3O4/c1-13(2)19-20(21(27)18-9-14(3)8-15(4)10-18)25(23(29)24-22(19)28)12-17-6-7-26(30)16(5)11-17/h6-11,13H,12H2,1-5H3,(H,24,28,29)
InChIKey
OPWCGHOQMNBHCF-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-1-[(2-methyl-1-oxidopyridin-1-ium-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19178 199.4
[M+Na]+ 430.17372 208.1
[M-H]- 406.17722 203.9
[M+NH4]+ 425.21832 204.5
[M+K]+ 446.14766 196.5
[M+H-H2O]+ 390.18176 193.0
[M+HCOO]- 452.18270 214.2
[M+CH3COO]- 466.19835 217.6
[M+Na-2H]- 428.15917 199.0
[M]+ 407.18395 199.7
[M]- 407.18505 199.7
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.