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 207.0
[M+Na]+ 449.21592 219.1
[M-H]- 425.21942 210.8
[M+NH4]+ 444.26052 215.6
[M+K]+ 465.18986 212.3
[M+H-H2O]+ 409.22396 196.3
[M+HCOO]- 471.22490 225.6
[M+CH3COO]- 485.24055 231.9
[M+Na-2H]- 447.20137 205.5
[M]+ 426.22615 218.4
[M]- 426.22725 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