PubChemLite - Scopolamine (C17H21NO4)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4

InChI

InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(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+/m1/s1

InChIKey

STECJAGHUSJQJN-USLFZFAMSA-N

Compound name

[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[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]+	304.15434	170.4
[M+Na]+	326.13628	178.0
[M-H]-	302.13978	175.3
[M+NH4]+	321.18088	181.6
[M+K]+	342.11022	174.4
[M+H-H2O]+	286.14432	163.9
[M+HCOO]-	348.14526	183.1
[M+CH3COO]-	362.16091	180.1
[M+Na-2H]-	324.12173	172.1
[M]+	303.14651	174.3
[M]-	303.14761	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

304.15434

170.4

[M+Na]+

326.13628

178.0

[M-H]-

302.13978

175.3

[M+NH4]+

321.18088

181.6

[M+K]+

342.11022

174.4

[M+H-H2O]+

286.14432

163.9

[M+HCOO]-

348.14526

183.1

[M+CH3COO]-

362.16091

180.1

[M+Na-2H]-

324.12173

172.1

[M]+

303.14651

174.3

[M]-

303.14761

174.3

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

Scopolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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