CID 15957808

Schembl6088424

Structural Information

Molecular Formula
C26H25N3O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=NC4=CC=CC=C4C=C3)C(C)C)C
InChI
InChI=1S/C26H25N3O3/c1-15(2)22-23(24(30)19-12-16(3)11-17(4)13-19)29(26(32)28-25(22)31)14-20-10-9-18-7-5-6-8-21(18)27-20/h5-13,15H,14H2,1-4H3,(H,28,31,32)
InChIKey
LQCPFBHUSPKANW-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-5-propan-2-yl-1-(quinolin-2-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

427.1896 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.19688 207.4
[M+Na]+ 450.17882 216.5
[M-H]- 426.18232 213.3
[M+NH4]+ 445.22342 213.2
[M+K]+ 466.15276 208.7
[M+H-H2O]+ 410.18686 195.2
[M+HCOO]- 472.18780 221.5
[M+CH3COO]- 486.20345 215.3
[M+Na-2H]- 448.16427 206.7
[M]+ 427.18905 209.5
[M]- 427.19015 209.5
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