PubChemLite - Flutropium bromide (C24H29FNO3)

Structural Information

Molecular Formula

SMILES

C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF

InChI

InChI=1S/C24H29FNO3/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-22,28H,12-17H2,1H3/q+1/t20-,21+,22?,26?

InChIKey

OATDVDIMNNZTEY-MYWYYWIJSA-N

Compound name

[(1R,5S)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

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]+	399.22041	200.1
[M+Na]+	421.20235	203.1
[M-H]-	397.20585	204.0
[M+NH4]+	416.24695	213.3
[M+K]+	437.17629	191.8
[M+H-H2O]+	381.21039	192.9
[M+HCOO]-	443.21133	210.5
[M+CH3COO]-	457.22698	211.3
[M+Na-2H]-	419.18780	203.2
[M]+	398.21258	194.9
[M]-	398.21368	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.22041

200.1

[M+Na]+

421.20235

203.1

[M-H]-

397.20585

204.0

[M+NH4]+

416.24695

213.3

[M+K]+

437.17629

191.8

[M+H-H2O]+

381.21039

192.9

[M+HCOO]-

443.21133

210.5

[M+CH3COO]-

457.22698

211.3

[M+Na-2H]-

419.18780

203.2

[M]+

398.21258

194.9

[M]-

398.21368

194.9

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

Flutropium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe