Hydromorphone n-oxide (C17H19NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4)[O-]

InChI

InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-,18?/m0/s1

InChIKey

XDOZFXQPRPKZLY-FQFYJRTASA-N

Compound name

(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-3-oxido-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

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]+	302.138676	164.7
[M+Na]+	324.120618	171.0
[M-H]-	300.124124	166.6
[M+NH4]+	319.165223	185.1
[M+K]+	340.094558	162.1
[M+H-H2O]+	284.128660	161.3
[M+HCOO]-	346.129601	172.5
[M+CH3COO]-	360.145251	195.3
[M+Na-2H]-	322.106066	171.9
[M]+	301.13085142	160.5
[M]-	301.13194858	160.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.138676

164.7

[M+Na]+

324.120618

171.0

[M-H]-

300.124124

166.6

[M+NH4]+

319.165223

185.1

[M+K]+

340.094558

162.1

[M+H-H2O]+

284.128660

161.3

[M+HCOO]-

346.129601

172.5

[M+CH3COO]-

360.145251

195.3

[M+Na-2H]-

322.106066

171.9

[M]+

301.13085142

160.5

[M]-

301.13194858

160.5

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

Hydromorphone n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe