PubChemLite - Hydromorphinol (C17H21NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O

InChI

InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1

InChIKey

AABLHGPVOULICI-BRJGLHKUSA-N

Compound name

(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

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]+	304.15434	168.5
[M+Na]+	326.13628	175.6
[M-H]-	302.13978	169.3
[M+NH4]+	321.18088	188.9
[M+K]+	342.11022	171.3
[M+H-H2O]+	286.14432	161.4
[M+HCOO]-	348.14526	174.3
[M+CH3COO]-	362.16091	177.6
[M+Na-2H]-	324.12173	173.3
[M]+	303.14651	166.2
[M]-	303.14761	166.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

304.15434

168.5

[M+Na]+

326.13628

175.6

[M-H]-

302.13978

169.3

[M+NH4]+

321.18088

188.9

[M+K]+

342.11022

171.3

[M+H-H2O]+

286.14432

161.4

[M+HCOO]-

348.14526

174.3

[M+CH3COO]-

362.16091

177.6

[M+Na-2H]-

324.12173

173.3

[M]+

303.14651

166.2

[M]-

303.14761

166.2

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

Hydromorphinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe