CID 15957775

Schembl6088271

Structural Information

Molecular Formula
C29H26N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=C3C=CC=CC3=CC4=CC=CC=C42)OC5=CC(=CC(=C5)C)C
InChI
InChI=1S/C29H26N2O3/c1-4-23-27(32)30-29(33)31(28(23)34-22-14-18(2)13-19(3)15-22)17-26-24-11-7-5-9-20(24)16-21-10-6-8-12-25(21)26/h5-16H,4,17H2,1-3H3,(H,30,32,33)
InChIKey
QPOZCYOYCQCNEY-UHFFFAOYSA-N
Compound name
1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

450.19434 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.20162 216.7
[M+Na]+ 473.18356 227.6
[M-H]- 449.18706 224.9
[M+NH4]+ 468.22816 223.9
[M+K]+ 489.15750 218.6
[M+H-H2O]+ 433.19160 203.3
[M+HCOO]- 495.19254 233.3
[M+CH3COO]- 509.20819 225.0
[M+Na-2H]- 471.16901 219.1
[M]+ 450.19379 221.0
[M]- 450.19489 221.0
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