CID 3755208

476480-31-6

Structural Information

Molecular Formula
C18H22N4O3
SMILES
CCCOC1=NC2=C(N1C(C)C3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C18H22N4O3/c1-5-11-25-17-19-15-14(16(23)21(4)18(24)20(15)3)22(17)12(2)13-9-7-6-8-10-13/h6-10,12H,5,11H2,1-4H3
InChIKey
GZBQRXLTVWVTAL-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(1-phenylethyl)-8-propoxypurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1692 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17648 181.9
[M+Na]+ 365.15842 194.2
[M-H]- 341.16192 185.9
[M+NH4]+ 360.20302 193.5
[M+K]+ 381.13236 188.9
[M+H-H2O]+ 325.16646 171.9
[M+HCOO]- 387.16740 201.1
[M+CH3COO]- 401.18305 214.9
[M+Na-2H]- 363.14387 183.3
[M]+ 342.16865 189.8
[M]- 342.16975 189.8
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

No patent data available for this compound.