PubChemLite - Altropane (C18H21FINO2)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H]1[C@H]2CC[C@H](N2C/C=C/I)C[C@@H]1C3=CC=C(C=C3)F

InChI

InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1

InChIKey

GTQLIPQFXVKRKJ-UNSMHXHVSA-N

Compound name

methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-[(E)-3-iodoprop-2-enyl]-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]+	430.06738	187.3
[M+Na]+	452.04932	189.6
[M+NH4]+	447.09392	190.0
[M+K]+	468.02326	187.2
[M-H]-	428.05282	181.6
[M+Na-2H]-	450.03477	176.3
[M]+	429.05955	184.7
[M]-	429.06065	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.06738

187.3

[M+Na]+

452.04932

189.6

[M+NH4]+

447.09392

190.0

[M+K]+

468.02326

187.2

[M-H]-

428.05282

181.6

[M+Na-2H]-

450.03477

176.3

[M]+

429.05955

184.7

[M]-

429.06065

184.7

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

Altropane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe