CID 154733528

Pentoxifylline external diol (m2)

Structural Information

Molecular Formula
C13H20N4O4
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCC[C@@H](CO)O
InChI
InChI=1S/C13H20N4O4/c1-15-8-14-11-10(15)12(20)17(13(21)16(11)2)6-4-3-5-9(19)7-18/h8-9,18-19H,3-7H2,1-2H3/t9-/m0/s1
InChIKey
XMTDKFOBRLKELE-VIFPVBQESA-N
Compound name
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

296.14847 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.155746 167.9
[M+Na]+ 319.137688 179.3
[M-H]- 295.141194 166.0
[M+NH4]+ 314.182293 180.2
[M+K]+ 335.111628 174.8
[M+H-H2O]+ 279.145730 160.0
[M+HCOO]- 341.146671 184.8
[M+CH3COO]- 355.162321 200.5
[M+Na-2H]- 317.123136 169.7
[M]+ 296.14792142 174.1
[M]- 296.14901858 174.1
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

No patent data available for this compound.