CID 6448874

(e)-8-(4-ethoxystyryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C19H22N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=C(C=C3)OCC
InChI
InChI=1S/C19H22N4O3/c1-4-22-17-16(18(24)23(5-2)19(22)25)20-15(21-17)12-9-13-7-10-14(11-8-13)26-6-3/h7-12H,4-6H2,1-3H3,(H,20,21)/b12-9+
InChIKey
FJLJGKLMPHDZLH-FMIVXFBMSA-N
Compound name
8-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

354.1692 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17648 186.6
[M+Na]+ 377.15842 201.7
[M+NH4]+ 372.20302 191.0
[M+K]+ 393.13236 196.2
[M-H]- 353.16192 187.3
[M+Na-2H]- 375.14387 191.5
[M]+ 354.16865 188.8
[M]- 354.16975 188.8
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