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

6518
Patents

306.1692 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.176476 171.6
[M+Na]+ 329.158418 183.6
[M-H]- 305.161924 172.0
[M+NH4]+ 324.203023 185.0
[M+K]+ 345.132358 179.0
[M+H-H2O]+ 289.166460 162.9
[M+HCOO]- 351.167401 190.9
[M+CH3COO]- 365.183051 208.1
[M+Na-2H]- 327.143866 173.2
[M]+ 306.16865142 180.1
[M]- 306.16974858 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

literature stripe

Patent stripe

patents stripe