CID 6448800

1h-purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-diethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (e)-

Structural Information

Molecular Formula
C24H32N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OCC)OCC)C
InChI
InChI=1S/C24H32N4O4/c1-6-14-27-22-21(23(29)28(15-7-2)24(27)30)26(5)20(25-22)13-11-17-10-12-18(31-8-3)19(16-17)32-9-4/h10-13,16H,6-9,14-15H2,1-5H3/b13-11+
InChIKey
MKEUGAORWRCVPS-ACCUITESSA-N
Compound name
8-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

440.24237 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.249646 211.4
[M+Na]+ 463.231588 223.0
[M-H]- 439.235094 215.0
[M+NH4]+ 458.276193 219.4
[M+K]+ 479.205528 216.1
[M+H-H2O]+ 423.239630 200.5
[M+HCOO]- 485.240571 229.7
[M+CH3COO]- 499.256221 234.7
[M+Na-2H]- 461.217036 209.3
[M]+ 440.24182142 223.1
[M]- 440.24291858 223.1
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