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

6
Patents

426.2267 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.233976 207.0
[M+Na]+ 449.215918 219.1
[M-H]- 425.219424 210.8
[M+NH4]+ 444.260523 215.6
[M+K]+ 465.189858 212.3
[M+H-H2O]+ 409.223960 196.3
[M+HCOO]- 471.224901 225.6
[M+CH3COO]- 485.240551 231.9
[M+Na-2H]- 447.201366 205.5
[M]+ 426.22615142 218.4
[M]- 426.22724858 218.4
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