PubChemLite - Acetyldihydrocodeine (C20H25NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC)CCN3C

InChI

InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1

InChIKey

LGGDXXJAGWBUSL-BKRJIHRRSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

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]+	344.18562	180.0
[M+Na]+	366.16756	185.3
[M-H]-	342.17106	183.8
[M+NH4]+	361.21216	198.4
[M+K]+	382.14150	182.8
[M+H-H2O]+	326.17560	171.5
[M+HCOO]-	388.17654	188.3
[M+CH3COO]-	402.19219	189.0
[M+Na-2H]-	364.15301	181.8
[M]+	343.17779	181.4
[M]-	343.17889	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.18562

180.0

[M+Na]+

366.16756

185.3

[M-H]-

342.17106

183.8

[M+NH4]+

361.21216

198.4

[M+K]+

382.14150

182.8

[M+H-H2O]+

326.17560

171.5

[M+HCOO]-

388.17654

188.3

[M+CH3COO]-

402.19219

189.0

[M+Na-2H]-

364.15301

181.8

[M]+

343.17779

181.4

[M]-

343.17889

181.4

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

Acetyldihydrocodeine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe