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 186.4
[M+Na]+ 377.15842 199.9
[M-H]- 353.16192 190.5
[M+NH4]+ 372.20302 197.8
[M+K]+ 393.13236 193.1
[M+H-H2O]+ 337.16646 176.4
[M+HCOO]- 399.16740 206.4
[M+CH3COO]- 413.18305 216.9
[M+Na-2H]- 375.14387 187.5
[M]+ 354.16865 194.8
[M]- 354.16975 194.8
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