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 186.3
[M+Na]+ 379.13769 199.9
[M-H]- 355.14119 188.5
[M+NH4]+ 374.18229 196.5
[M+K]+ 395.11163 192.6
[M+H-H2O]+ 339.14573 177.3
[M+HCOO]- 401.14667 203.8
[M+CH3COO]- 415.16232 213.1
[M+Na-2H]- 377.12314 186.5
[M]+ 356.14792 192.6
[M]- 356.14902 192.6
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