CID 154700141

Pentoxifylline internal diol (m3)

Structural Information

Molecular Formula
C13H20N4O4
SMILES
C[C@H](C(CCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O)O
InChI
InChI=1S/C13H20N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-9,18-19H,4-6H2,1-3H3/t8-,9?/m1/s1
InChIKey
ZJBOLBRXIQZJSF-VEDVMXKPSA-N
Compound name
1-[(5R)-4,5-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

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.155746 167.6
[M+Na]+ 319.137688 178.7
[M-H]- 295.141194 165.8
[M+NH4]+ 314.182293 179.9
[M+K]+ 335.111628 174.8
[M+H-H2O]+ 279.145730 159.9
[M+HCOO]- 341.146671 183.6
[M+CH3COO]- 355.162321 201.4
[M+Na-2H]- 317.123136 168.3
[M]+ 296.14792142 173.2
[M]- 296.14901858 173.2
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.