PubChemLite - 10-oxo naloxone (C19H19NO5)

Structural Information

Molecular Formula

SMILES

C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1C(=O)C5=C3C(=C(C=C5)O)O4)O

InChI

InChI=1S/C19H19NO5/c1-2-8-20-9-7-18-13-10-3-4-11(21)15(13)25-17(18)12(22)5-6-19(18,24)16(20)14(10)23/h2-4,16-17,21,24H,1,5-9H2/t16-,17+,18+,19-/m1/s1

InChIKey

IKMNPTIPIBFNPV-YDZRNGNQSA-N

Compound name

(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione

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]+	342.13358	175.9
[M+Na]+	364.11552	183.7
[M-H]-	340.11902	177.8
[M+NH4]+	359.16012	195.1
[M+K]+	380.08946	178.9
[M+H-H2O]+	324.12356	168.5
[M+HCOO]-	386.12450	183.0
[M+CH3COO]-	400.14015	185.0
[M+Na-2H]-	362.10097	179.8
[M]+	341.12575	175.5
[M]-	341.12685	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.13358

175.9

[M+Na]+

364.11552

183.7

[M-H]-

340.11902

177.8

[M+NH4]+

359.16012

195.1

[M+K]+

380.08946

178.9

[M+H-H2O]+

324.12356

168.5

[M+HCOO]-

386.12450

183.0

[M+CH3COO]-

400.14015

185.0

[M+Na-2H]-

362.10097

179.8

[M]+

341.12575

175.5

[M]-

341.12685

175.5

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

10-oxo naloxone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe