PubChemLite - Butylscopolamine (C21H30NO4)

Structural Information

Molecular Formula

SMILES

CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C

InChI

InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1

InChIKey

YBCNXCRZPWQOBR-MWGADRMYSA-N

Compound name

[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate

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]+	361.22475	183.5
[M+Na]+	383.20669	196.7
[M+NH4]+	378.25129	194.0
[M+K]+	399.18063	192.6
[M-H]-	359.21019	194.6
[M+Na-2H]-	381.19214	188.6
[M]+	360.21692	190.1
[M]-	360.21802	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.22475

183.5

[M+Na]+

383.20669

196.7

[M+NH4]+

378.25129

194.0

[M+K]+

399.18063

192.6

[M-H]-

359.21019

194.6

[M+Na-2H]-

381.19214

188.6

[M]+

360.21692

190.1

[M]-

360.21802

190.1

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

Butylscopolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe