CID 6448868

155271-20-8

Structural Information

Molecular Formula
C17H18N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=C(C=C(C=C3)OC)OC
InChI
InChI=1S/C17H18N4O4/c1-20-15-14(16(22)21(2)17(20)23)18-13(19-15)8-6-10-5-7-11(24-3)9-12(10)25-4/h5-9H,1-4H3,(H,18,19)/b8-6+
InChIKey
JZZLWOPNACLOML-SOFGYWHQSA-N
Compound name
8-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

342.1328 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.140076 180.7
[M+Na]+ 365.122018 194.4
[M-H]- 341.125524 184.0
[M+NH4]+ 360.166623 191.9
[M+K]+ 381.095958 188.0
[M+H-H2O]+ 325.130060 171.3
[M+HCOO]- 387.131001 200.1
[M+CH3COO]- 401.146651 211.0
[M+Na-2H]- 363.107466 182.6
[M]+ 342.13225142 188.1
[M]- 342.13334858 188.1
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