CID 5219521

476480-27-0

Structural Information

Molecular Formula
C17H20N4O3
SMILES
CCCOC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H20N4O3/c1-4-10-24-16-18-14-13(15(22)20(3)17(23)19(14)2)21(16)11-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKey
UCHJEZQIYHYQKL-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-propoxypurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.15353 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.160806 177.9
[M+Na]+ 351.142748 191.0
[M-H]- 327.146254 181.9
[M+NH4]+ 346.187353 190.1
[M+K]+ 367.116688 185.3
[M+H-H2O]+ 311.150790 167.8
[M+HCOO]- 373.151731 198.4
[M+CH3COO]- 387.167381 211.1
[M+Na-2H]- 349.128196 180.8
[M]+ 328.15298142 185.9
[M]- 328.15407858 185.9
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.