CID 6448969

(e)-8-(3,4-dimethoxystyryl)-7-ethyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C23H30N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)CC
InChI
InChI=1S/C23H30N4O4/c1-6-13-26-21-20(22(28)27(14-7-2)23(26)29)25(8-3)19(24-21)12-10-16-9-11-17(30-4)18(15-16)31-5/h9-12,15H,6-8,13-14H2,1-5H3/b12-10+
InChIKey
PCKDDPFGQJUUHX-ZRDIBKRKSA-N
Compound name
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-ethyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

426.2267 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.23398 207.8
[M+Na]+ 449.21592 222.8
[M+NH4]+ 444.26052 211.3
[M+K]+ 465.18986 217.0
[M-H]- 425.21942 208.6
[M+Na-2H]- 447.20137 211.3
[M]+ 426.22615 210.1
[M]- 426.22725 210.1
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