CID 3071352

87798-90-1

Structural Information

Molecular Formula
C21H27FN6O2
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCN3CCN(CC3)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H27FN6O2/c1-24-15-23-19-18(24)20(29)28(21(30)25(19)2)10-4-3-9-26-11-13-27(14-12-26)17-7-5-16(22)6-8-17/h5-8,15H,3-4,9-14H2,1-2H3
InChIKey
XTUYDBAQOPKSQB-UHFFFAOYSA-N
Compound name
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.21796 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22524 205.8
[M+Na]+ 437.20718 216.2
[M-H]- 413.21068 207.8
[M+NH4]+ 432.25178 210.9
[M+K]+ 453.18112 207.5
[M+H-H2O]+ 397.21522 191.7
[M+HCOO]- 459.21616 217.5
[M+CH3COO]- 473.23181 212.9
[M+Na-2H]- 435.19263 203.7
[M]+ 414.21741 207.1
[M]- 414.21851 207.1
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.