Acetylhydroxycodeinone (C20H21NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C

InChI

InChI=1S/C20H21NO5/c1-11(22)26-20-7-6-13(23)18-19(20)8-9-21(2)15(20)10-12-4-5-14(24-3)17(25-18)16(12)19/h4-7,15,18H,8-10H2,1-3H3/t15-,18+,19+,20-/m1/s1

InChIKey

HMDVVUCUWLIGOO-XFWGSAIBSA-N

Compound name

[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

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]+	356.149246	179.5
[M+Na]+	378.131188	187.1
[M-H]-	354.134694	184.1
[M+NH4]+	373.175793	199.3
[M+K]+	394.105128	184.7
[M+H-H2O]+	338.139230	171.0
[M+HCOO]-	400.140171	189.6
[M+CH3COO]-	414.155821	189.5
[M+Na-2H]-	376.116636	183.9
[M]+	355.14142142	183.7
[M]-	355.14251858	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.149246

179.5

[M+Na]+

378.131188

187.1

[M-H]-

354.134694

184.1

[M+NH4]+

373.175793

199.3

[M+K]+

394.105128

184.7

[M+H-H2O]+

338.139230

171.0

[M+HCOO]-

400.140171

189.6

[M+CH3COO]-

414.155821

189.5

[M+Na-2H]-

376.116636

183.9

[M]+

355.14142142

183.7

[M]-

355.14251858

183.7

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

Acetylhydroxycodeinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe