PubChemLite - Acetylmorphone (C19H21NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)C(=O)CC5)C=C1

InChI

InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3,6,12-13,18H,4-5,7-9H2,1-2H3/t12-,13+,18-,19-/m0/s1

InChIKey

QVIUKMVKLLVCDU-ATNYCFDYSA-N

Compound name

[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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]+	328.15434	174.1
[M+Na]+	350.13628	180.2
[M-H]-	326.13978	178.1
[M+NH4]+	345.18088	193.0
[M+K]+	366.11022	177.2
[M+H-H2O]+	310.14432	165.8
[M+HCOO]-	372.14526	183.0
[M+CH3COO]-	386.16091	183.7
[M+Na-2H]-	348.12173	176.5
[M]+	327.14651	174.5
[M]-	327.14761	174.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.15434

174.1

[M+Na]+

350.13628

180.2

[M-H]-

326.13978

178.1

[M+NH4]+

345.18088

193.0

[M+K]+

366.11022

177.2

[M+H-H2O]+

310.14432

165.8

[M+HCOO]-

372.14526

183.0

[M+CH3COO]-

386.16091

183.7

[M+Na-2H]-

348.12173

176.5

[M]+

327.14651

174.5

[M]-

327.14761

174.5

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

Acetylmorphone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe