(5alpha)-3,14-bis(acetyloxy)-4,5-epoxy-17-methylmorphinan-6-one (C21H23NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23NO6/c1-11(23)26-15-5-4-13-10-16-21(28-12(2)24)7-6-14(25)19-20(21,8-9-22(16)3)17(13)18(15)27-19/h4-5,16,19H,6-10H2,1-3H3/t16-,19+,20+,21-/m1/s1

InChIKey

OPPSZLCGCWIRIA-MBPVOVBZSA-N

Compound name

[(4R,4aS,7aR,12bS)-4a-acetyloxy-3-methyl-7-oxo-2,4,5,6,7a,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]+	386.159806	186.0
[M+Na]+	408.141748	191.8
[M-H]-	384.145254	189.8
[M+NH4]+	403.186353	204.2
[M+K]+	424.115688	190.2
[M+H-H2O]+	368.149790	177.9
[M+HCOO]-	430.150731	193.4
[M+CH3COO]-	444.166381	223.1
[M+Na-2H]-	406.127196	188.4
[M]+	385.15198142	189.1
[M]-	385.15307858	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.159806

186.0

[M+Na]+

408.141748

191.8

[M-H]-

384.145254

189.8

[M+NH4]+

403.186353

204.2

[M+K]+

424.115688

190.2

[M+H-H2O]+

368.149790

177.9

[M+HCOO]-

430.150731

193.4

[M+CH3COO]-

444.166381

223.1

[M+Na-2H]-

406.127196

188.4

[M]+

385.15198142

189.1

[M]-

385.15307858

189.1

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

(5alpha)-3,14-bis(acetyloxy)-4,5-epoxy-17-methylmorphinan-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe