CID 6448874

1h-purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(4-ethoxyphenyl)ethenyl)-, (e)-

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

7
Patents

354.1692 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.176476 186.6
[M+Na]+ 377.158418 198.7
[M-H]- 353.161924 189.1
[M+NH4]+ 372.203023 197.1
[M+K]+ 393.132358 191.2
[M+H-H2O]+ 337.166460 176.6
[M+HCOO]- 399.167401 205.2
[M+CH3COO]- 413.183051 213.3
[M+Na-2H]- 375.143866 188.0
[M]+ 354.16865142 192.8
[M]- 354.16974858 192.8
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