CID 162797

1-propyl-3-methyl-7-(5-hydroxyhexyl)xanthine

Structural Information

Molecular Formula
C15H24N4O3
SMILES
CCCN1C(=O)C2=C(N=CN2CCCCC(C)O)N(C1=O)C
InChI
InChI=1S/C15H24N4O3/c1-4-8-19-14(21)12-13(17(3)15(19)22)16-10-18(12)9-6-5-7-11(2)20/h10-11,20H,4-9H2,1-3H3
InChIKey
IRZCBLPIFWYWRG-UHFFFAOYSA-N
Compound name
7-(5-hydroxyhexyl)-3-methyl-1-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

308.18484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.19212 174.2
[M+Na]+ 331.17406 186.3
[M+NH4]+ 326.21866 178.2
[M+K]+ 347.14800 183.0
[M-H]- 307.17756 172.0
[M+Na-2H]- 329.15951 176.0
[M]+ 308.18429 175.0
[M]- 308.18539 175.0
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