PubChemLite - 14-lauroyloxycodeinone (C30H41NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H41NO5/c1-4-5-6-7-8-9-10-11-12-13-25(33)36-30-17-16-22(32)28-29(30)18-19-31(2)24(30)20-21-14-15-23(34-3)27(35-28)26(21)29/h14-17,24,28H,4-13,18-20H2,1-3H3/t24-,28+,29+,30-/m1/s1

InChIKey

OKASZLZHMDEXKJ-QVDUQQMDSA-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] dodecanoate

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]+	496.30574	224.3
[M+Na]+	518.28768	227.0
[M-H]-	494.29118	226.4
[M+NH4]+	513.33228	237.9
[M+K]+	534.26162	222.8
[M+H-H2O]+	478.29572	213.7
[M+HCOO]-	540.29666	230.5
[M+CH3COO]-	554.31231	246.2
[M+Na-2H]-	516.27313	223.3
[M]+	495.29791	231.1
[M]-	495.29901	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.30574

224.3

[M+Na]+

518.28768

227.0

[M-H]-

494.29118

226.4

[M+NH4]+

513.33228

237.9

[M+K]+

534.26162

222.8

[M+H-H2O]+

478.29572

213.7

[M+HCOO]-

540.29666

230.5

[M+CH3COO]-

554.31231

246.2

[M+Na-2H]-

516.27313

223.3

[M]+

495.29791

231.1

[M]-

495.29901

231.1

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

14-lauroyloxycodeinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe