CID 5280041

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

Structural Information

Molecular Formula
C24H27N3O4
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=[N+](C(=C3)C)[O-])C)C(C)C)C
InChI
InChI=1S/C24H27N3O4/c1-13(2)20-21(22(28)19-8-14(3)7-15(4)9-19)26(24(30)25-23(20)29)12-18-10-16(5)27(31)17(6)11-18/h7-11,13H,12H2,1-6H3,(H,25,29,30)
InChIKey
SQBVKNGGWWQVCI-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-1-[(2,6-dimethyl-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

421.20016 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.20744 203.6
[M+Na]+ 444.18938 212.8
[M-H]- 420.19288 208.3
[M+NH4]+ 439.23398 208.5
[M+K]+ 460.16332 201.1
[M+H-H2O]+ 404.19742 197.3
[M+HCOO]- 466.19836 218.0
[M+CH3COO]- 480.21401 221.8
[M+Na-2H]- 442.17483 202.1
[M]+ 421.19961 204.7
[M]- 421.20071 204.7
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.