CID 501254

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

9322
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

literature stripe

Patent stripe

patents stripe