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]+ 297.15575 167.6
[M+Na]+ 319.13769 178.7
[M-H]- 295.14119 165.8
[M+NH4]+ 314.18229 179.9
[M+K]+ 335.11163 174.8
[M+H-H2O]+ 279.14573 159.9
[M+HCOO]- 341.14667 183.6
[M+CH3COO]- 355.16232 201.4
[M+Na-2H]- 317.12314 168.3
[M]+ 296.14792 173.2
[M]- 296.14902 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.