CID 135665343

155272-05-2

Structural Information

Molecular Formula
C18H20N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)O)C
InChI
InChI=1S/C18H20N4O3/c1-4-21-16-15(17(24)22(5-2)18(21)25)20(3)14(19-16)11-8-12-6-9-13(23)10-7-12/h6-11,23H,4-5H2,1-3H3/b11-8+
InChIKey
KHQLNJCUEMABBR-DHZHZOJOSA-N
Compound name
1,3-diethyl-8-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

340.15353 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.160806 182.6
[M+Na]+ 363.142748 196.1
[M-H]- 339.146254 185.7
[M+NH4]+ 358.187353 194.0
[M+K]+ 379.116688 188.8
[M+H-H2O]+ 323.150790 173.1
[M+HCOO]- 385.151731 201.5
[M+CH3COO]- 399.167381 211.7
[M+Na-2H]- 361.128196 183.8
[M]+ 340.15298142 188.9
[M]- 340.15407858 188.9
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