CID 6448855

(e)-1,3-diethyl-8-(2,3,4-trimethoxystyryl)xanthine

Structural Information

Molecular Formula
C20H24N4O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=C(C(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C20H24N4O5/c1-6-23-18-15(19(25)24(7-2)20(23)26)21-14(22-18)11-9-12-8-10-13(27-3)17(29-5)16(12)28-4/h8-11H,6-7H2,1-5H3,(H,21,22)/b11-9+
InChIKey
ZKOUTWWJBLNQFU-PKNBQFBNSA-N
Compound name
1,3-diethyl-8-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

400.17468 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18196 198.4
[M+Na]+ 423.16390 212.9
[M+NH4]+ 418.20850 201.5
[M+K]+ 439.13784 208.7
[M-H]- 399.16740 198.3
[M+Na-2H]- 421.14935 201.5
[M]+ 400.17413 200.2
[M]- 400.17523 200.2
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