14-hydroxycodeinone butyrate (C22H25NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H25NO5/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/h6-9,16,20H,4-5,10-12H2,1-3H3/t16-,20+,21+,22-/m1/s1

InChIKey

SBHQSWHCUIYDHV-YPVJZLTNSA-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] butanoate

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]+	384.180556	188.7
[M+Na]+	406.162498	195.3
[M-H]-	382.166004	192.7
[M+NH4]+	401.207103	207.2
[M+K]+	422.136438	192.5
[M+H-H2O]+	366.170540	179.7
[M+HCOO]-	428.171481	198.0
[M+CH3COO]-	442.187131	197.7
[M+Na-2H]-	404.147946	192.0
[M]+	383.17273142	193.4
[M]-	383.17382858	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.180556

188.7

[M+Na]+

406.162498

195.3

[M-H]-

382.166004

192.7

[M+NH4]+

401.207103

207.2

[M+K]+

422.136438

192.5

[M+H-H2O]+

366.170540

179.7

[M+HCOO]-

428.171481

198.0

[M+CH3COO]-

442.187131

197.7

[M+Na-2H]-

404.147946

192.0

[M]+

383.17273142

193.4

[M]-

383.17382858

193.4

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

14-hydroxycodeinone butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe