CID 6448863

1h-purine-2,6-dione, 3,7-dihydro-8-(2-(1,3-benzodioxol-5-yl)ethenyl)-1,3-diethyl-, (e)-

Structural Information

Molecular Formula
C18H18N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H18N4O4/c1-3-21-16-15(17(23)22(4-2)18(21)24)19-14(20-16)8-6-11-5-7-12-13(9-11)26-10-25-12/h5-9H,3-4,10H2,1-2H3,(H,19,20)/b8-6+
InChIKey
BEISWQPCJGTGMT-SOFGYWHQSA-N
Compound name
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

354.1328 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.140076 184.4
[M+Na]+ 377.122018 197.3
[M-H]- 353.125524 189.6
[M+NH4]+ 372.166623 194.9
[M+K]+ 393.095958 192.5
[M+H-H2O]+ 337.130060 176.0
[M+HCOO]- 399.131001 200.7
[M+CH3COO]- 413.146651 195.4
[M+Na-2H]- 375.107466 185.4
[M]+ 354.13225142 191.2
[M]- 354.13334858 191.2
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