CID 6448879

(e)-1,3-diethyl-8-(3-methoxystyryl)-7-methylxanthine

Structural Information

Molecular Formula
C19H22N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=CC=C3)OC)C
InChI
InChI=1S/C19H22N4O3/c1-5-22-17-16(18(24)23(6-2)19(22)25)21(3)15(20-17)11-10-13-8-7-9-14(12-13)26-4/h7-12H,5-6H2,1-4H3/b11-10+
InChIKey
GCQNNBDLJOCODU-ZHACJKMWSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

354.1692 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17648 186.5
[M+Na]+ 377.15842 202.5
[M+NH4]+ 372.20302 191.3
[M+K]+ 393.13236 196.9
[M-H]- 353.16192 187.7
[M+Na-2H]- 375.14387 191.7
[M]+ 354.16865 189.1
[M]- 354.16975 189.1
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