CID 6448980

155814-36-1

Structural Information

Molecular Formula
C24H24N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=CC=C3)OC4=CC=CC=C4)C
InChI
InChI=1S/C24H24N4O3/c1-4-27-22-21(23(29)28(5-2)24(27)30)26(3)20(25-22)15-14-17-10-9-13-19(16-17)31-18-11-7-6-8-12-18/h6-16H,4-5H2,1-3H3/b15-14+
InChIKey
VVBQOSJASCHAFT-CCEZHUSRSA-N
Compound name
1,3-diethyl-7-methyl-8-[(E)-2-(3-phenoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

416.18484 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19212 204.9
[M+Na]+ 439.17406 217.1
[M-H]- 415.17756 211.8
[M+NH4]+ 434.21866 212.9
[M+K]+ 455.14800 208.7
[M+H-H2O]+ 399.18210 192.7
[M+HCOO]- 461.18304 224.1
[M+CH3COO]- 475.19869 214.6
[M+Na-2H]- 437.15951 205.4
[M]+ 416.18429 211.9
[M]- 416.18539 211.9
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