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
1
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]+ 297.15575 169.0
[M+Na]+ 319.13769 180.5
[M+NH4]+ 314.18229 172.4
[M+K]+ 335.11163 178.5
[M-H]- 295.14119 165.8
[M+Na-2H]- 317.12314 170.2
[M]+ 296.14792 169.3
[M]- 296.14902 169.3
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

No patent data available for this compound.