CID 15957772

Schembl6086464

Structural Information

Molecular Formula
C27H26N2O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC4=CC=CC=C4C=C3)C(C)C)C
InChI
InChI=1S/C27H26N2O3/c1-16(2)23-24(25(30)22-12-17(3)11-18(4)13-22)29(27(32)28-26(23)31)15-19-9-10-20-7-5-6-8-21(20)14-19/h5-14,16H,15H2,1-4H3,(H,28,31,32)
InChIKey
DJGSJMPFLYWBHD-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylbenzoyl)-1-(naphthalen-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

426.19434 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20162 206.5
[M+Na]+ 449.18356 215.3
[M-H]- 425.18706 213.7
[M+NH4]+ 444.22816 213.8
[M+K]+ 465.15750 207.7
[M+H-H2O]+ 409.19160 194.9
[M+HCOO]- 471.19254 221.7
[M+CH3COO]- 485.20819 231.8
[M+Na-2H]- 447.16901 205.3
[M]+ 426.19379 208.6
[M]- 426.19489 208.6
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