PubChemLite - Anisodine (C17H21NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

JEJREKXHLFEVHN-QDXGGTILSA-N

Compound name

[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-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]+	320.14925	174.5
[M+Na]+	342.13119	185.3
[M+NH4]+	337.17579	181.9
[M+K]+	358.10513	184.4
[M-H]-	318.13469	182.5
[M+Na-2H]-	340.11664	177.1
[M]+	319.14142	179.2
[M]-	319.14252	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.14925

174.5

[M+Na]+

342.13119

185.3

[M+NH4]+

337.17579

181.9

[M+K]+

358.10513

184.4

[M-H]-

318.13469

182.5

[M+Na-2H]-

340.11664

177.1

[M]+

319.14142

179.2

[M]-

319.14252

179.2

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

Anisodine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe