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 199.6
[M+Na]+ 441.13000 214.4
[M-H]- 417.13350 204.0
[M+NH4]+ 436.17460 209.6
[M+K]+ 457.10394 207.2
[M+H-H2O]+ 401.13804 189.9
[M+HCOO]- 463.13898 214.5
[M+CH3COO]- 477.15463 228.0
[M+Na-2H]- 439.11545 198.3
[M]+ 418.14023 212.3
[M]- 418.14133 212.3
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