PubChemLite - 3-acetylmorphine (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@H](C=C5)O)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/h3-6,12-14,18,22H,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1

InChIKey

GMLREHXYJDLZOU-LEPYJNQMSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-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	175.4
[M+Na]+	350.13628	187.0
[M+NH4]+	345.18088	185.8
[M+K]+	366.11022	180.8
[M-H]-	326.13978	178.1
[M+Na-2H]-	348.12173	175.7
[M]+	327.14651	177.9
[M]-	327.14761	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.15434

175.4

[M+Na]+

350.13628

187.0

[M+NH4]+

345.18088

185.8

[M+K]+

366.11022

180.8

[M-H]-

326.13978

178.1

[M+Na-2H]-

348.12173

175.7

[M]+

327.14651

177.9

[M]-

327.14761

177.9

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

3-acetylmorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe