14-hydroxycodeinone crotonate (C22H23NO5)

Structural Information

Molecular Formula

SMILES

C/C=C/C(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C

InChI

InChI=1S/C22H23NO5/c1-4-5-17(25)28-22-9-8-14(24)20-21(22)10-11-23(2)16(22)12-13-6-7-15(26-3)19(27-20)18(13)21/h4-9,16,20H,10-12H2,1-3H3/b5-4+/t16-,20+,21+,22-/m1/s1

InChIKey

SOSUGKJRFZQRIG-ABCOHYAMSA-N

Compound name

[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-but-2-enoate

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]+	382.164896	187.6
[M+Na]+	404.146838	194.6
[M-H]-	380.150344	191.7
[M+NH4]+	399.191443	206.2
[M+K]+	420.120778	191.2
[M+H-H2O]+	364.154880	178.7
[M+HCOO]-	426.155821	197.1
[M+CH3COO]-	440.171471	196.7
[M+Na-2H]-	402.132286	190.9
[M]+	381.15707142	191.5
[M]-	381.15816858	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.164896

187.6

[M+Na]+

404.146838

194.6

[M-H]-

380.150344

191.7

[M+NH4]+

399.191443

206.2

[M+K]+

420.120778

191.2

[M+H-H2O]+

364.154880

178.7

[M+HCOO]-

426.155821

197.1

[M+CH3COO]-

440.171471

196.7

[M+Na-2H]-

402.132286

190.9

[M]+

381.15707142

191.5

[M]-

381.15816858

191.5

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

14-hydroxycodeinone crotonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe