PubChemLite - 6beta-naltrexol (C20H25NO4)

Structural Information

Molecular Formula

SMILES

C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1O)OC5=C(C=C4)O)O

InChI

InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1

InChIKey

JLVNEHKORQFVQJ-PYIJOLGTSA-N

Compound name

(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-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]+	344.18562	180.6
[M+Na]+	366.16756	193.0
[M+NH4]+	361.21216	193.1
[M+K]+	382.14150	186.2
[M-H]-	342.17106	191.6
[M+Na-2H]-	364.15301	184.8
[M]+	343.17779	187.0
[M]-	343.17889	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.18562

180.6

[M+Na]+

366.16756

193.0

[M+NH4]+

361.21216

193.1

[M+K]+

382.14150

186.2

[M-H]-

342.17106

191.6

[M+Na-2H]-

364.15301

184.8

[M]+

343.17779

187.0

[M]-

343.17889

187.0

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

6beta-naltrexol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe