CID 6448760

(e)-7-methyl-1,3-dipropyl-8-(2,4,5-trimethoxystyryl)xanthine

Structural Information

Molecular Formula
C23H30N4O5
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3OC)OC)OC)C
InChI
InChI=1S/C23H30N4O5/c1-7-11-26-21-20(22(28)27(12-8-2)23(26)29)25(3)19(24-21)10-9-15-13-17(31-5)18(32-6)14-16(15)30-4/h9-10,13-14H,7-8,11-12H2,1-6H3/b10-9+
InChIKey
PXDSJJXIKQJRHR-MDZDMXLPSA-N
Compound name
7-methyl-1,3-dipropyl-8-[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

442.22162 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.22890 211.5
[M+Na]+ 465.21084 226.3
[M+NH4]+ 460.25544 214.4
[M+K]+ 481.18478 221.2
[M-H]- 441.21434 211.8
[M+Na-2H]- 463.19629 214.2
[M]+ 442.22107 213.5
[M]- 442.22217 213.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe