CID 6448899

(e)-8-(2-bromo-4,5-dimethoxystyryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C20H23BrN4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3Br)OC)OC)C
InChI
InChI=1S/C20H23BrN4O4/c1-6-24-18-17(19(26)25(7-2)20(24)27)23(3)16(22-18)9-8-12-10-14(28-4)15(29-5)11-13(12)21/h8-11H,6-7H2,1-5H3/b9-8+
InChIKey
DKVGYPBONVHACP-CMDGGOBGSA-N
Compound name
8-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

462.09027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.09755 206.8
[M+Na]+ 485.07949 212.6
[M+NH4]+ 480.12409 207.5
[M+K]+ 501.05343 212.9
[M-H]- 461.08299 206.1
[M+Na-2H]- 483.06494 206.9
[M]+ 462.08972 206.2
[M]- 462.09082 206.2
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