PubChemLite - 6alpha-oxycodol (C18H23NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)O

InChI

InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1

InChIKey

LHTAJTFGGUDLRH-QMVVXIJUSA-N

Compound name

(4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-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]+	318.17000	172.3
[M+Na]+	340.15194	179.2
[M-H]-	316.15544	174.2
[M+NH4]+	335.19654	192.7
[M+K]+	356.12588	175.5
[M+H-H2O]+	300.15998	164.5
[M+HCOO]-	362.16092	179.2
[M+CH3COO]-	376.17657	181.5
[M+Na-2H]-	338.13739	176.8
[M]+	317.16217	171.8
[M]-	317.16327	171.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

318.17000

172.3

[M+Na]+

340.15194

179.2

[M-H]-

316.15544

174.2

[M+NH4]+

335.19654

192.7

[M+K]+

356.12588

175.5

[M+H-H2O]+

300.15998

164.5

[M+HCOO]-

362.16092

179.2

[M+CH3COO]-

376.17657

181.5

[M+Na-2H]-

338.13739

176.8

[M]+

317.16217

171.8

[M]-

317.16327

171.8

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

6alpha-oxycodol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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