PubChemLite - 14-methoxymetopon (C19H23NO4)

Structural Information

Molecular Formula

SMILES

C[C@]12C(=O)CC[C@@]3([C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)O)O2)C)OC

InChI

InChI=1S/C19H23NO4/c1-17-14(22)6-7-19(23-3)13-10-11-4-5-12(21)16(24-17)15(11)18(17,19)8-9-20(13)2/h4-5,13,21H,6-10H2,1-3H3/t13-,17+,18+,19-/m1/s1

InChIKey

DENICFHULARDRG-WEZQJLTASA-N

Compound name

(4R,4aS,7aR,12bR)-9-hydroxy-4a-methoxy-3,7a-dimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

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]+	330.17000	176.4
[M+Na]+	352.15194	187.4
[M+NH4]+	347.19654	189.6
[M+K]+	368.12588	177.3
[M-H]-	328.15544	178.9
[M+Na-2H]-	350.13739	179.1
[M]+	329.16217	179.2
[M]-	329.16327	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.17000

176.4

[M+Na]+

352.15194

187.4

[M+NH4]+

347.19654

189.6

[M+K]+

368.12588

177.3

[M-H]-

328.15544

178.9

[M+Na-2H]-

350.13739

179.1

[M]+

329.16217

179.2

[M]-

329.16327

179.2

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

14-methoxymetopon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe