PubChemLite - Hydroxycodeinone (C18H19NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H19NO4/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/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16+,17+,18-/m1/s1

InChIKey

YYCRAERBSFHMPL-XFKAJCMBSA-N

Compound name

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-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]+	314.13868	169.5
[M+Na]+	336.12062	178.0
[M-H]-	312.12412	173.2
[M+NH4]+	331.16522	190.6
[M+K]+	352.09456	174.4
[M+H-H2O]+	296.12866	161.2
[M+HCOO]-	358.12960	179.6
[M+CH3COO]-	372.14525	180.0
[M+Na-2H]-	334.10607	175.3
[M]+	313.13085	171.3
[M]-	313.13195	171.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.13868

169.5

[M+Na]+

336.12062

178.0

[M-H]-

312.12412

173.2

[M+NH4]+

331.16522

190.6

[M+K]+

352.09456

174.4

[M+H-H2O]+

296.12866

161.2

[M+HCOO]-

358.12960

179.6

[M+CH3COO]-

372.14525

180.0

[M+Na-2H]-

334.10607

175.3

[M]+

313.13085

171.3

[M]-

313.13195

171.3

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

Hydroxycodeinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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