Isopropyldihydromorphinone (C20H25NO3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@]12C(=O)CC[C@@H]3[C@]14CCN([C@@H]3CC5=C4C(=C(C=C5)O)O2)C

InChI

InChI=1S/C20H25NO3/c1-11(2)20-16(23)7-5-13-14-10-12-4-6-15(22)18(24-20)17(12)19(13,20)8-9-21(14)3/h4,6,11,13-14,22H,5,7-10H2,1-3H3/t13-,14+,19-,20-/m0/s1

InChIKey

OIADSCSXAVYURL-ILWKUFEGSA-N

Compound name

(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-7a-propan-2-yl-2,4,4a,5,6,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

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]+	328.190716	177.2
[M+Na]+	350.172658	183.6
[M-H]-	326.176164	180.0
[M+NH4]+	345.217263	197.7
[M+K]+	366.146598	179.6
[M+H-H2O]+	310.180700	169.1
[M+HCOO]-	372.181641	183.9
[M+CH3COO]-	386.197291	186.2
[M+Na-2H]-	348.158106	179.5
[M]+	327.18289142	176.0
[M]-	327.18398858	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.190716

177.2

[M+Na]+

350.172658

183.6

[M-H]-

326.176164

180.0

[M+NH4]+

345.217263

197.7

[M+K]+

366.146598

179.6

[M+H-H2O]+

310.180700

169.1

[M+HCOO]-

372.181641

183.9

[M+CH3COO]-

386.197291

186.2

[M+Na-2H]-

348.158106

179.5

[M]+

327.18289142

176.0

[M]-

327.18398858

176.0

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

Isopropyldihydromorphinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe