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

6
Patents

416.18484 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.192116 204.9
[M+Na]+ 439.174058 217.1
[M-H]- 415.177564 211.8
[M+NH4]+ 434.218663 212.9
[M+K]+ 455.147998 208.7
[M+H-H2O]+ 399.182100 192.7
[M+HCOO]- 461.183041 224.1
[M+CH3COO]- 475.198691 214.6
[M+Na-2H]- 437.159506 205.4
[M]+ 416.18429142 211.9
[M]- 416.18538858 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