10-hydroxycodeine (C18H21NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1C(C5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O)O

InChI

InChI=1S/C18H21NO4/c1-19-8-7-18-10-4-5-11(20)17(18)23-16-12(22-2)6-3-9(13(16)18)15(21)14(10)19/h3-6,10-11,14-15,17,20-21H,7-8H2,1-2H3/t10-,11-,14-,15?,17-,18-/m0/s1

InChIKey

ZDGQZOCAKDGPRA-NMDMOAIDSA-N

Compound name

(4S,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-diol

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]+	316.154336	171.9
[M+Na]+	338.136278	179.3
[M-H]-	314.139784	174.2
[M+NH4]+	333.180883	190.6
[M+K]+	354.110218	175.6
[M+H-H2O]+	298.144320	164.4
[M+HCOO]-	360.145261	180.2
[M+CH3COO]-	374.160911	181.5
[M+Na-2H]-	336.121726	175.6
[M]+	315.14651142	172.7
[M]-	315.14760858	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.154336

171.9

[M+Na]+

338.136278

179.3

[M-H]-

314.139784

174.2

[M+NH4]+

333.180883

190.6

[M+K]+

354.110218

175.6

[M+H-H2O]+

298.144320

164.4

[M+HCOO]-

360.145261

180.2

[M+CH3COO]-

374.160911

181.5

[M+Na-2H]-

336.121726

175.6

[M]+

315.14651142

172.7

[M]-

315.14760858

172.7

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

10-hydroxycodeine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe