PubChemLite - 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]+	302.13868	167.7
[M+Na]+	324.12062	180.6
[M+NH4]+	319.16522	180.4
[M+K]+	340.09456	173.9
[M-H]-	300.12412	171.5
[M+Na-2H]-	322.10607	169.3
[M]+	301.13085	170.9
[M]-	301.13195	170.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.13868

167.7

[M+Na]+

324.12062

180.6

[M+NH4]+

319.16522

180.4

[M+K]+

340.09456

173.9

[M-H]-

300.12412

171.5

[M+Na-2H]-

322.10607

169.3

[M]+

301.13085

170.9

[M]-

301.13195

170.9

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