CID 6448885

155271-39-9

Structural Information

Molecular Formula
C19H22N4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=CC=C3OC)C
InChI
InChI=1S/C19H22N4O3/c1-5-22-17-16(18(24)23(6-2)19(22)25)21(3)15(20-17)12-11-13-9-7-8-10-14(13)26-4/h7-12H,5-6H2,1-4H3/b12-11+
InChIKey
JXAFEYJLBBLDTN-VAWYXSNFSA-N
Compound name
1,3-diethyl-8-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

354.1692 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.176476 186.4
[M+Na]+ 377.158418 199.9
[M-H]- 353.161924 190.5
[M+NH4]+ 372.203023 197.8
[M+K]+ 393.132358 193.1
[M+H-H2O]+ 337.166460 176.4
[M+HCOO]- 399.167401 206.4
[M+CH3COO]- 413.183051 216.9
[M+Na-2H]- 375.143866 187.5
[M]+ 354.16865142 194.8
[M]- 354.16974858 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