CID 3333230

476480-29-2

Structural Information

Molecular Formula
C18H22N4O3
SMILES
CCCOC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C18H22N4O3/c1-4-12-25-17-19-15-14(16(23)21(3)18(24)20(15)2)22(17)11-10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3
InChIKey
KXXFCRSCKMDVCM-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-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

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17648 182.4
[M+Na]+ 365.15842 195.0
[M-H]- 341.16192 186.2
[M+NH4]+ 360.20302 194.0
[M+K]+ 381.13236 189.1
[M+H-H2O]+ 325.16646 172.1
[M+HCOO]- 387.16740 202.5
[M+CH3COO]- 401.18305 214.0
[M+Na-2H]- 363.14387 184.7
[M]+ 342.16865 190.7
[M]- 342.16975 190.7
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.