Scopolamine n-oxide (C17H21NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+,18?/m1/s1

InChIKey

GSYQNAMOFFWAPF-IILNCVEESA-N

Compound name

[(1R,2R,4S,5S)-9-methyl-9-oxido-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]+	320.149246	167.4
[M+Na]+	342.131188	174.4
[M-H]-	318.134694	171.0
[M+NH4]+	337.175793	178.9
[M+K]+	358.105128	166.6
[M+H-H2O]+	302.139230	166.3
[M+HCOO]-	364.140171	178.7
[M+CH3COO]-	378.155821	197.6
[M+Na-2H]-	340.116636	172.7
[M]+	319.14142142	168.7
[M]-	319.14251858	168.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.149246

167.4

[M+Na]+

342.131188

174.4

[M-H]-

318.134694

171.0

[M+NH4]+

337.175793

178.9

[M+K]+

358.105128

166.6

[M+H-H2O]+

302.139230

166.3

[M+HCOO]-

364.140171

178.7

[M+CH3COO]-

378.155821

197.6

[M+Na-2H]-

340.116636

172.7

[M]+

319.14142142

168.7

[M]-

319.14251858

168.7

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

Scopolamine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe