CID 6448889

155271-43-5

Structural Information

Molecular Formula
C20H23ClN4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C(=C(C=C3)OC)OC)Cl)C
InChI
InChI=1S/C20H23ClN4O4/c1-6-24-18-16(19(26)25(7-2)20(24)27)23(3)14(22-18)11-9-12-8-10-13(28-4)17(29-5)15(12)21/h8-11H,6-7H2,1-5H3/b11-9+
InChIKey
ATRRRYKPCKZLQE-PKNBQFBNSA-N
Compound name
8-[(E)-2-(2-chloro-3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

418.14078 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14806 200.5
[M+Na]+ 441.13000 217.3
[M+NH4]+ 436.17460 204.9
[M+K]+ 457.10394 211.5
[M-H]- 417.13350 201.5
[M+Na-2H]- 439.11545 204.6
[M]+ 418.14023 203.5
[M]- 418.14133 203.5
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