CID 135770338

(e)-8-(3,4-dihydroxystyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)O)O)C
InChI
InChI=1S/C18H20N4O4/c1-4-21-16-15(17(25)22(5-2)18(21)26)20(3)14(19-16)9-7-11-6-8-12(23)13(24)10-11/h6-10,23-24H,4-5H2,1-3H3/b9-7+
InChIKey
GFRYELUTTBEJFS-VQHVLOKHSA-N
Compound name
8-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

356.14847 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15575 187.2
[M+Na]+ 379.13769 202.2
[M+NH4]+ 374.18229 190.9
[M+K]+ 395.11163 198.1
[M-H]- 355.14119 187.1
[M+Na-2H]- 377.12314 190.7
[M]+ 356.14792 189.1
[M]- 356.14902 189.1
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