PubChemLite - Oxycodone n-oxide (C18H21NO5)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)[O-]

InChI

InChI=1S/C18H21NO5/c1-19(22)8-7-17-14-10-3-4-12(23-2)15(14)24-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-,19?/m1/s1

InChIKey

GXMDLXQESSRSFB-ZWKGOLINSA-N

Compound name

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-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]+	332.14925	171.5
[M+Na]+	354.13119	178.3
[M-H]-	330.13469	173.5
[M+NH4]+	349.17579	192.5
[M+K]+	370.10513	170.0
[M+H-H2O]+	314.13923	167.8
[M+HCOO]-	376.14017	178.9
[M+CH3COO]-	390.15582	200.2
[M+Na-2H]-	352.11664	179.8
[M]+	331.14142	169.6
[M]-	331.14252	169.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.14925

171.5

[M+Na]+

354.13119

178.3

[M-H]-

330.13469

173.5

[M+NH4]+

349.17579

192.5

[M+K]+

370.10513

170.0

[M+H-H2O]+

314.13923

167.8

[M+HCOO]-

376.14017

178.9

[M+CH3COO]-

390.15582

200.2

[M+Na-2H]-

352.11664

179.8

[M]+

331.14142

169.6

[M]-

331.14252

169.6

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

Oxycodone n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe