PubChemLite - Naltrexone impurity c (C20H23NO4)

Structural Information

Molecular Formula

SMILES

C=CCCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O

InChI

InChI=1S/C20H23NO4/c1-2-3-9-21-10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h2,4-5,15,18,22,24H,1,3,6-11H2/t15-,18+,19+,20-/m1/s1

InChIKey

AGAIYDYACAKVRE-XFWGSAIBSA-N

Compound name

(4R,4aS,7aR,12bS)-3-but-3-enyl-4a,9-dihydroxy-2,4,5,6,7a,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]+	342.17000	179.0
[M+Na]+	364.15194	185.4
[M-H]-	340.15544	180.4
[M+NH4]+	359.19654	198.1
[M+K]+	380.12588	180.2
[M+H-H2O]+	324.15998	170.9
[M+HCOO]-	386.16092	185.5
[M+CH3COO]-	400.17657	187.4
[M+Na-2H]-	362.13739	182.4
[M]+	341.16217	177.6
[M]-	341.16327	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.17000

179.0

[M+Na]+

364.15194

185.4

[M-H]-

340.15544

180.4

[M+NH4]+

359.19654

198.1

[M+K]+

380.12588

180.2

[M+H-H2O]+

324.15998

170.9

[M+HCOO]-

386.16092

185.5

[M+CH3COO]-

400.17657

187.4

[M+Na-2H]-

362.13739

182.4

[M]+

341.16217

177.6

[M]-

341.16327

177.6

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

Naltrexone impurity c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe