14-hydroxycodeine (C18H21NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H](C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)O

InChI

InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,11,13,16,20-21H,7-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1

InChIKey

YPZPXTZKBNWUTF-QMVVXIJUSA-N

Compound name

(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-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	171.3
[M+Na]+	338.136278	179.1
[M-H]-	314.139784	173.6
[M+NH4]+	333.180883	191.8
[M+K]+	354.110218	175.4
[M+H-H2O]+	298.144320	163.4
[M+HCOO]-	360.145261	179.7
[M+CH3COO]-	374.160911	181.1
[M+Na-2H]-	336.121726	176.7
[M]+	315.14651142	172.2
[M]-	315.14760858	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.154336

171.3

[M+Na]+

338.136278

179.1

[M-H]-

314.139784

173.6

[M+NH4]+

333.180883

191.8

[M+K]+

354.110218

175.4

[M+H-H2O]+

298.144320

163.4

[M+HCOO]-

360.145261

179.7

[M+CH3COO]-

374.160911

181.1

[M+Na-2H]-

336.121726

176.7

[M]+

315.14651142

172.2

[M]-

315.14760858

172.2

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

14-hydroxycodeine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe