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 197.2
[M+Na]+ 485.07949 213.3
[M-H]- 461.08299 204.2
[M+NH4]+ 480.12409 208.7
[M+K]+ 501.05343 200.1
[M+H-H2O]+ 445.08753 194.1
[M+HCOO]- 507.08847 214.7
[M+CH3COO]- 521.10412 231.3
[M+Na-2H]- 483.06494 198.1
[M]+ 462.08972 225.7
[M]- 462.09082 225.7
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