CID 4938

Propentofylline

Structural Information

Molecular Formula
C15H22N4O3
SMILES
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C
InChI
InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
InChIKey
RBQOQRRFDPXAGN-UHFFFAOYSA-N
Compound name
3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

299
References

6490
Patents

306.1692 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.17648 171.6
[M+Na]+ 329.15842 183.6
[M-H]- 305.16192 172.0
[M+NH4]+ 324.20302 185.0
[M+K]+ 345.13236 179.0
[M+H-H2O]+ 289.16646 162.9
[M+HCOO]- 351.16740 190.9
[M+CH3COO]- 365.18305 208.1
[M+Na-2H]- 327.14387 173.2
[M]+ 306.16865 180.1
[M]- 306.16975 180.1
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.