CID 501254

(r)-lisofylline

Structural Information

Molecular Formula
C13H20N4O3
SMILES
C[C@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O
InChI
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1
InChIKey
NSMXQKNUPPXBRG-SECBINFHSA-N
Compound name
1-[(5R)-5-hydroxyhexyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

155
References

12230
Patents

280.15353 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16081 164.7
[M+Na]+ 303.14275 176.8
[M-H]- 279.14625 164.1
[M+NH4]+ 298.18735 178.5
[M+K]+ 319.11669 172.5
[M+H-H2O]+ 263.15079 156.6
[M+HCOO]- 325.15173 182.9
[M+CH3COO]- 339.16738 200.6
[M+Na-2H]- 301.12820 166.8
[M]+ 280.15298 171.3
[M]- 280.15408 171.3
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.