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]+ 329.16081 177.8
[M+Na]+ 351.14275 193.8
[M+NH4]+ 346.18735 183.2
[M+K]+ 367.11669 188.6
[M-H]- 327.14625 179.3
[M+Na-2H]- 349.12820 184.0
[M]+ 328.15298 180.5
[M]- 328.15408 180.5
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.