PubChemLite - Hz9fup9e8i (C20H25FINO2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	457.10121	186.1
[M+Na]+	479.08315	184.3
[M-H]-	455.08665	181.1
[M+NH4]+	474.12775	196.6
[M+K]+	495.05709	184.7
[M+H-H2O]+	439.09119	173.9
[M+HCOO]-	501.09213	195.5
[M+CH3COO]-	515.10778	221.1
[M+Na-2H]-	477.06860	172.5
[M]+	456.09338	182.1
[M]-	456.09448	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.10121

186.1

[M+Na]+

479.08315

184.3

[M-H]-

455.08665

181.1

[M+NH4]+

474.12775

196.6

[M+K]+

495.05709

184.7

[M+H-H2O]+

439.09119

173.9

[M+HCOO]-

501.09213

195.5

[M+CH3COO]-

515.10778

221.1

[M+Na-2H]-

477.06860

172.5

[M]+

456.09338

182.1

[M]-

456.09448

182.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Hz9fup9e8i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe