14-hydroxycodeinone propionate (C21H23NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23NO5/c1-4-16(24)27-21-8-7-13(23)19-20(21)9-10-22(2)15(21)11-12-5-6-14(25-3)18(26-19)17(12)20/h5-8,15,19H,4,9-11H2,1-3H3/t15-,19+,20+,21-/m1/s1

InChIKey

MIQYLPZRCQLVEI-PSOYPTMXSA-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] propanoate

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]+	370.164896	184.1
[M+Na]+	392.146838	191.2
[M-H]-	368.150344	188.4
[M+NH4]+	387.191443	203.3
[M+K]+	408.120778	188.6
[M+H-H2O]+	352.154880	175.3
[M+HCOO]-	414.155821	193.8
[M+CH3COO]-	428.171471	193.6
[M+Na-2H]-	390.132286	188.0
[M]+	369.15707142	188.5
[M]-	369.15816858	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.164896

184.1

[M+Na]+

392.146838

191.2

[M-H]-

368.150344

188.4

[M+NH4]+

387.191443

203.3

[M+K]+

408.120778

188.6

[M+H-H2O]+

352.154880

175.3

[M+HCOO]-

414.155821

193.8

[M+CH3COO]-

428.171471

193.6

[M+Na-2H]-

390.132286

188.0

[M]+

369.15707142

188.5

[M]-

369.15816858

188.5

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

14-hydroxycodeinone propionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe