CID 3070273

1,7-diethyl-3-(5,6-dihydroxyhexyl)xanthine

Structural Information

Molecular Formula
C15H24N4O4
SMILES
CCN1C=NC2=C1C(=O)N(C(=O)N2CCCCC(CO)O)CC
InChI
InChI=1S/C15H24N4O4/c1-3-17-10-16-13-12(17)14(22)18(4-2)15(23)19(13)8-6-5-7-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3
InChIKey
RTHCOBFNXLAZMZ-UHFFFAOYSA-N
Compound name
3-(5,6-dihydroxyhexyl)-1,7-diethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

324.17975 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.18703 177.7
[M+Na]+ 347.16897 188.8
[M+NH4]+ 342.21357 180.8
[M+K]+ 363.14291 186.4
[M-H]- 323.17247 174.5
[M+Na-2H]- 345.15442 178.5
[M]+ 324.17920 177.9
[M]- 324.18030 177.9
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

patents stripe