PubChemLite - Florbenazine f-18 (C21H32FNO3)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OCCC[18F]

InChI

InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1/i22-1

InChIKey

GNKGXQHHUUEYQV-WTHAECTESA-N

Compound name

(2R,3R,11bR)-9-(3-(18F)fluoranylpropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

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]+	365.24645	191.2
[M+Na]+	387.22839	195.4
[M-H]-	363.23189	190.7
[M+NH4]+	382.27299	203.9
[M+K]+	403.20233	190.9
[M+H-H2O]+	347.23643	181.8
[M+HCOO]-	409.23737	200.8
[M+CH3COO]-	423.25302	219.5
[M+Na-2H]-	385.21384	189.4
[M]+	364.23862	190.0
[M]-	364.23972	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.24645

191.2

[M+Na]+

387.22839

195.4

[M-H]-

363.23189

190.7

[M+NH4]+

382.27299

203.9

[M+K]+

403.20233

190.9

[M+H-H2O]+

347.23643

181.8

[M+HCOO]-

409.23737

200.8

[M+CH3COO]-

423.25302

219.5

[M+Na-2H]-

385.21384

189.4

[M]+

364.23862

190.0

[M]-

364.23972

190.0

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

Florbenazine f-18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe