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	175.1
[M+Na]+	354.13119	187.1
[M+NH4]+	349.17579	188.3
[M+K]+	370.10513	179.1
[M-H]-	330.13469	178.3
[M+Na-2H]-	352.11664	177.5
[M]+	331.14142	178.1
[M]-	331.14252	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.14925

175.1

[M+Na]+

354.13119

187.1

[M+NH4]+

349.17579

188.3

[M+K]+

370.10513

179.1

[M-H]-

330.13469

178.3

[M+Na-2H]-

352.11664

177.5

[M]+

331.14142

178.1

[M]-

331.14252

178.1

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