CID 9843393

Schembl6089500

Structural Information

Molecular Formula
C24H26N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC(=CC(=C2)C)C)C(=O)C3=CC(=CC(=C3)C)C
InChI
InChI=1S/C24H26N2O3/c1-6-20-21(22(27)19-11-16(4)8-17(5)12-19)26(24(29)25-23(20)28)13-18-9-14(2)7-15(3)10-18/h7-12H,6,13H2,1-5H3,(H,25,28,29)
InChIKey
KBNHWOQAKSZNGQ-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-1-[(3,5-dimethylphenyl)methyl]-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

390.19434 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.20162 195.7
[M+Na]+ 413.18356 206.1
[M-H]- 389.18706 202.7
[M+NH4]+ 408.22816 204.4
[M+K]+ 429.15750 199.0
[M+H-H2O]+ 373.19160 185.2
[M+HCOO]- 435.19254 213.5
[M+CH3COO]- 449.20819 225.5
[M+Na-2H]- 411.16901 193.5
[M]+ 390.19379 199.3
[M]- 390.19489 199.3
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

patents stripe