CID 135770338

155272-03-0

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

literature stripe

Patent stripe

patents stripe