CID 6448862

(e)-1,3-diethyl-8-(2,4-dimethoxy-3-methylstyryl)-7-methylxanthine

Structural Information

Molecular Formula
C21H26N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C(=C(C=C3)OC)C)OC)C
InChI
InChI=1S/C21H26N4O4/c1-7-24-19-17(20(26)25(8-2)21(24)27)23(4)16(22-19)12-10-14-9-11-15(28-5)13(3)18(14)29-6/h9-12H,7-8H2,1-6H3/b12-10+
InChIKey
JZBGORFEKBLOPF-ZRDIBKRKSA-N
Compound name
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

398.1954 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.20268 199.7
[M+Na]+ 421.18462 215.5
[M+NH4]+ 416.22922 203.6
[M+K]+ 437.15856 210.3
[M-H]- 397.18812 200.6
[M+Na-2H]- 419.17007 203.4
[M]+ 398.19485 202.2
[M]- 398.19595 202.2
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