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]+ 297.15575 167.9
[M+Na]+ 319.13769 179.3
[M-H]- 295.14119 166.0
[M+NH4]+ 314.18229 180.2
[M+K]+ 335.11163 174.8
[M+H-H2O]+ 279.14573 160.0
[M+HCOO]- 341.14667 184.8
[M+CH3COO]- 355.16232 200.5
[M+Na-2H]- 317.12314 169.7
[M]+ 296.14792 174.1
[M]- 296.14902 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.