PubChemLite - 6-alpha naloxol (C19H23NO4)

Structural Information

Molecular Formula

SMILES

C=CCN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)O

InChI

InChI=1S/C19H23NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,13-14,17,21-23H,1,5-10H2/t13-,14+,17-,18-,19+/m0/s1

InChIKey

HMWHERQFMBEHNG-AQQQZIQISA-N

Compound name

(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-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]+	330.17000	177.2
[M+Na]+	352.15194	187.1
[M+NH4]+	347.19654	188.3
[M+K]+	368.12588	179.2
[M-H]-	328.15544	178.7
[M+Na-2H]-	350.13739	177.2
[M]+	329.16217	179.2
[M]-	329.16327	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.17000

177.2

[M+Na]+

352.15194

187.1

[M+NH4]+

347.19654

188.3

[M+K]+

368.12588

179.2

[M-H]-

328.15544

178.7

[M+Na-2H]-

350.13739

177.2

[M]+

329.16217

179.2

[M]-

329.16327

179.2

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

6-alpha naloxol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe