Oxycodone (C18H21NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)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/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1

InChIKey

BRUQQQPBMZOVGD-XFKAJCMBSA-N

Compound name

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-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]+	316.15434	170.5
[M+Na]+	338.13628	178.0
[M-H]-	314.13978	173.7
[M+NH4]+	333.18088	191.5
[M+K]+	354.11022	174.5
[M+H-H2O]+	298.14432	162.3
[M+HCOO]-	360.14526	179.1
[M+CH3COO]-	374.16091	180.4
[M+Na-2H]-	336.12173	175.3
[M]+	315.14651	170.9
[M]-	315.14761	170.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.15434

170.5

[M+Na]+

338.13628

178.0

[M-H]-

314.13978

173.7

[M+NH4]+

333.18088

191.5

[M+K]+

354.11022

174.5

[M+H-H2O]+

298.14432

162.3

[M+HCOO]-

360.14526

179.1

[M+CH3COO]-

374.16091

180.4

[M+Na-2H]-

336.12173

175.3

[M]+

315.14651

170.9

[M]-

315.14761

170.9

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

Oxycodone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe