CID 6448804

(e)-8-(2-bromo-4,5-dimethoxystyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C22H27BrN4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3Br)OC)OC)C
InChI
InChI=1S/C22H27BrN4O4/c1-6-10-26-20-19(21(28)27(11-7-2)22(26)29)25(3)18(24-20)9-8-14-12-16(30-4)17(31-5)13-15(14)23/h8-9,12-13H,6-7,10-11H2,1-5H3/b9-8+
InChIKey
UIORRJVOHAUQSW-CMDGGOBGSA-N
Compound name
8-[(E)-2-(2-bromo-4,5-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

490.12158 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.12886 215.7
[M+Na]+ 513.11080 221.0
[M+NH4]+ 508.15540 216.0
[M+K]+ 529.08474 220.9
[M-H]- 489.11430 214.9
[M+Na-2H]- 511.09625 215.2
[M]+ 490.12103 215.0
[M]- 490.12213 215.0
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