CID 60949

((s)-(-)-8-(3-oxocyclopentyl)-1,3-dipropyl-7h-purine-2,6-dione)

Structural Information

Molecular Formula
C16H22N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)[C@H]3CCC(=O)C3
InChI
InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10H,3-9H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKey
RUHGOZFOVBMWOO-JTQLQIEISA-N
Compound name
8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

406
Patents

318.1692 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.17648 175.4
[M+Na]+ 341.15842 186.6
[M-H]- 317.16192 177.9
[M+NH4]+ 336.20302 189.2
[M+K]+ 357.13236 180.8
[M+H-H2O]+ 301.16646 167.0
[M+HCOO]- 363.16740 193.2
[M+CH3COO]- 377.18305 205.8
[M+Na-2H]- 339.14387 173.7
[M]+ 318.16865 178.9
[M]- 318.16975 178.9
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.