CID 6448758

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

Structural Information

Molecular Formula
C23H30N4O5
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=C(C(=C(C=C3)OC)OC)OC)C
InChI
InChI=1S/C23H30N4O5/c1-7-13-26-21-18(22(28)27(14-8-2)23(26)29)25(3)17(24-21)12-10-15-9-11-16(30-4)20(32-6)19(15)31-5/h9-12H,7-8,13-14H2,1-6H3/b12-10+
InChIKey
WZBXVSZNWRBPGC-ZRDIBKRKSA-N
Compound name
7-methyl-1,3-dipropyl-8-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
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