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 196.8
[M+Na]+ 423.16390 209.4
[M-H]- 399.16740 199.8
[M+NH4]+ 418.20850 205.6
[M+K]+ 439.13784 203.3
[M+H-H2O]+ 383.17194 186.8
[M+HCOO]- 445.17288 215.1
[M+CH3COO]- 459.18853 223.3
[M+Na-2H]- 421.14935 196.5
[M]+ 400.17413 206.8
[M]- 400.17523 206.8
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