PubChemLite - Nor-6alpha-oxycodol (C17H21NO4)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4)[C@@H](O2)[C@H](CC5)O)O)C=C1

InChI

InChI=1S/C17H21NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,10,12,15,18-20H,4-8H2,1H3/t10-,12+,15-,16-,17+/m0/s1

InChIKey

KFWOOLJUSYSBAD-NZQXGWJPSA-N

Compound name

(4R,4aS,7S,7aR,12bS)-9-methoxy-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol

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]+	304.15434	168.0
[M+Na]+	326.13628	174.1
[M-H]-	302.13978	168.4
[M+NH4]+	321.18088	188.0
[M+K]+	342.11022	169.8
[M+H-H2O]+	286.14432	160.5
[M+HCOO]-	348.14526	173.8
[M+CH3COO]-	362.16091	176.7
[M+Na-2H]-	324.12173	173.3
[M]+	303.14651	165.2
[M]-	303.14761	165.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

304.15434

168.0

[M+Na]+

326.13628

174.1

[M-H]-

302.13978

168.4

[M+NH4]+

321.18088

188.0

[M+K]+

342.11022

169.8

[M+H-H2O]+

286.14432

160.5

[M+HCOO]-

348.14526

173.8

[M+CH3COO]-

362.16091

176.7

[M+Na-2H]-

324.12173

173.3

[M]+

303.14651

165.2

[M]-

303.14761

165.2

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

Nor-6alpha-oxycodol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe