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

2
Patents

415.1896 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.196876 205.3
[M+Na]+ 438.178818 215.0
[M-H]- 414.182324 211.3
[M+NH4]+ 433.223423 211.8
[M+K]+ 454.152758 207.3
[M+H-H2O]+ 398.186860 192.9
[M+HCOO]- 460.187801 220.6
[M+CH3COO]- 474.203451 213.6
[M+Na-2H]- 436.164266 206.1
[M]+ 415.18905142 208.4
[M]- 415.19014858 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