CID 71255

Flufylline

Structural Information

Molecular Formula
C21H24FN5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3
InChIKey
PMEYQPKJAPXGPS-UHFFFAOYSA-N
Compound name
7-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

76
Patents

413.1863 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.19358 200.8
[M+Na]+ 436.17552 214.6
[M+NH4]+ 431.22012 204.4
[M+K]+ 452.14946 210.1
[M-H]- 412.17902 201.7
[M+Na-2H]- 434.16097 205.3
[M]+ 413.18575 202.7
[M]- 413.18685 202.7
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