PubChemLite - (3-exo)-3-(10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (C24H30NO)

Structural Information

Molecular Formula

SMILES

C[N+]1([C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35)C

InChI

InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21?

InChIKey

BADPXOSJBUEVTR-WCRBZPEASA-N

Compound name

(1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane

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]+	349.24001	190.4
[M+Na]+	371.22195	195.6
[M-H]-	347.22545	197.3
[M+NH4]+	366.26655	208.2
[M+K]+	387.19589	185.2
[M+H-H2O]+	331.22999	185.0
[M+HCOO]-	393.23093	202.0
[M+CH3COO]-	407.24658	198.6
[M+Na-2H]-	369.20740	193.6
[M]+	348.23218	183.5
[M]-	348.23328	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.24001

190.4

[M+Na]+

371.22195

195.6

[M-H]-

347.22545

197.3

[M+NH4]+

366.26655

208.2

[M+K]+

387.19589

185.2

[M+H-H2O]+

331.22999

185.0

[M+HCOO]-

393.23093

202.0

[M+CH3COO]-

407.24658

198.6

[M+Na-2H]-

369.20740

193.6

[M]+

348.23218

183.5

[M]-

348.23328

183.5

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

(3-exo)-3-(10,11-dihydro-5h-dibenzo[a,d][7]annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe