CID 3070271

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

Structural Information

Molecular Formula
C15H24N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C=N2)CCCCC(CO)O
InChI
InChI=1S/C15H24N4O4/c1-3-18-13-12(14(22)19(4-2)15(18)23)17(10-16-13)8-6-5-7-11(21)9-20/h10-11,20-21H,3-9H2,1-2H3
InChIKey
YCJFWLOYVCHJDO-UHFFFAOYSA-N
Compound name
7-(5,6-dihydroxyhexyl)-1,3-diethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
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 176.8
[M+Na]+ 347.16897 187.2
[M-H]- 323.17247 174.5
[M+NH4]+ 342.21357 188.0
[M+K]+ 363.14291 182.4
[M+H-H2O]+ 307.17701 168.4
[M+HCOO]- 369.17795 193.0
[M+CH3COO]- 383.19360 206.3
[M+Na-2H]- 345.15442 177.5
[M]+ 324.17920 183.6
[M]- 324.18030 183.6
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