Gamma-isomorphine, acetyl- (C19H21NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C=C[C@H]2[C@@]34[C@@H]1[C@@H](CC5=C3C(=C(C=C5)O)O2)N(CC4)C

InChI

InChI=1S/C19H21NO4/c1-10(21)23-14-5-6-15-19-7-8-20(2)12(17(14)19)9-11-3-4-13(22)18(24-15)16(11)19/h3-6,12,14-15,17,22H,7-9H2,1-2H3/t12-,14-,15+,17-,19-/m1/s1

InChIKey

IUGKZJJRTQMXMU-BKHCRLDZSA-N

Compound name

[(4R,4aR,5R,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-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]+	328.154336	174.9
[M+Na]+	350.136278	181.3
[M-H]-	326.139784	178.0
[M+NH4]+	345.180883	193.4
[M+K]+	366.110218	178.1
[M+H-H2O]+	310.144320	166.9
[M+HCOO]-	372.145261	183.6
[M+CH3COO]-	386.160911	184.3
[M+Na-2H]-	348.121726	177.9
[M]+	327.14651142	175.8
[M]-	327.14760858	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.154336

174.9

[M+Na]+

350.136278

181.3

[M-H]-

326.139784

178.0

[M+NH4]+

345.180883

193.4

[M+K]+

366.110218

178.1

[M+H-H2O]+

310.144320

166.9

[M+HCOO]-

372.145261

183.6

[M+CH3COO]-

386.160911

184.3

[M+Na-2H]-

348.121726

177.9

[M]+

327.14651142

175.8

[M]-

327.14760858

175.8

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

Gamma-isomorphine, acetyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe