Dihydrocodeine n-oxide (C18H23NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O)[O-]

InChI

InChI=1S/C18H23NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19?/m0/s1

InChIKey

PYGFOAMHTWPNGY-YMVRPXFZSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-3-oxido-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol

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]+	318.169996	170.4
[M+Na]+	340.151938	175.9
[M-H]-	316.155444	172.0
[M+NH4]+	335.196543	190.2
[M+K]+	356.125878	167.4
[M+H-H2O]+	300.159980	166.7
[M+HCOO]-	362.160921	177.6
[M+CH3COO]-	376.176571	199.0
[M+Na-2H]-	338.137386	177.0
[M]+	317.16217142	167.1
[M]-	317.16326858	167.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

318.169996

170.4

[M+Na]+

340.151938

175.9

[M-H]-

316.155444

172.0

[M+NH4]+

335.196543

190.2

[M+K]+

356.125878

167.4

[M+H-H2O]+

300.159980

166.7

[M+HCOO]-

362.160921

177.6

[M+CH3COO]-

376.176571

199.0

[M+Na-2H]-

338.137386

177.0

[M]+

317.16217142

167.1

[M]-

317.16326858

167.1

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

Dihydrocodeine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe