CID 15957806

Schembl6087165

Structural Information

Molecular Formula
C25H25N3O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=NC4=CC=CC=C4C=C3)C(C)C)C
InChI
InChI=1S/C25H25N3O3/c1-15(2)22-23(29)27-25(30)28(24(22)31-20-12-16(3)11-17(4)13-20)14-19-10-9-18-7-5-6-8-21(18)26-19/h5-13,15H,14H2,1-4H3,(H,27,29,30)
InChIKey
HNDVREVYCQJWOJ-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenoxy)-5-propan-2-yl-1-(quinolin-2-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

415.1896 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.19688 205.3
[M+Na]+ 438.17882 215.0
[M-H]- 414.18232 211.3
[M+NH4]+ 433.22342 211.8
[M+K]+ 454.15276 207.3
[M+H-H2O]+ 398.18686 192.9
[M+HCOO]- 460.18780 220.6
[M+CH3COO]- 474.20345 213.6
[M+Na-2H]- 436.16427 206.1
[M]+ 415.18905 208.4
[M]- 415.19015 208.4
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