CID 45268440

Hz9fup9e8i

Structural Information

Molecular Formula
C20H25FINO2
SMILES
CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OCC[18F])N3C/C=C/I
InChI
InChI=1S/C20H25FINO2/c1-14-3-5-15(6-4-14)17-13-16-7-8-18(23(16)11-2-10-22)19(17)20(24)25-12-9-21/h2-6,10,16-19H,7-9,11-13H2,1H3/b10-2+/t16-,17+,18+,19-/m0/s1/i21-1
InChIKey
HOLJKTPTYVYXQS-NWUNOEDWSA-N
Compound name
2-(18F)fluoranylethyl (1R,2S,3S,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

0
Patents

456.09393 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.10121 196.0
[M+Na]+ 479.08315 197.9
[M+NH4]+ 474.12775 198.4
[M+K]+ 495.05709 195.0
[M-H]- 455.08665 190.2
[M+Na-2H]- 477.06860 184.4
[M]+ 456.09338 193.3
[M]- 456.09448 193.3
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

No patent data available for this compound.