CID 65888

Torbafylline

Structural Information

Molecular Formula
C16H26N4O4
SMILES
CCOCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C)(C)O
InChI
InChI=1S/C16H26N4O4/c1-5-24-11-19-10-17-13-12(19)14(21)20(15(22)18(13)4)9-7-6-8-16(2,3)23/h10,23H,5-9,11H2,1-4H3
InChIKey
QSXXLDDWVCEBFP-UHFFFAOYSA-N
Compound name
7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

769
Patents

338.1954 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.20268 181.4
[M+Na]+ 361.18462 192.8
[M+NH4]+ 356.22922 184.6
[M+K]+ 377.15856 190.3
[M-H]- 337.18812 178.4
[M+Na-2H]- 359.17007 182.9
[M]+ 338.19485 181.9
[M]- 338.19595 181.9
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