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
4
Annotation Hits

6
References

417
Patents

318.1692 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.176476 175.4
[M+Na]+ 341.158418 186.6
[M-H]- 317.161924 177.9
[M+NH4]+ 336.203023 189.2
[M+K]+ 357.132358 180.8
[M+H-H2O]+ 301.166460 167.0
[M+HCOO]- 363.167401 193.2
[M+CH3COO]- 377.183051 205.8
[M+Na-2H]- 339.143866 173.7
[M]+ 318.16865142 178.9
[M]- 318.16974858 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

literature stripe

Patent stripe

patents stripe