Naltrexone (C20H23NO4)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O

InChI

InChI=1S/C20H23NO4/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/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1

InChIKey

DQCKKXVULJGBQN-XFWGSAIBSA-N

Compound name

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-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	177.7
[M+Na]+	364.15194	185.7
[M-H]-	340.15544	182.6
[M+NH4]+	359.19654	191.7
[M+K]+	380.12588	181.1
[M+H-H2O]+	324.15998	170.1
[M+HCOO]-	386.16092	183.1
[M+CH3COO]-	400.17657	186.1
[M+Na-2H]-	362.13739	181.0
[M]+	341.16217	178.6
[M]-	341.16327	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.17000

177.7

[M+Na]+

364.15194

185.7

[M-H]-

340.15544

182.6

[M+NH4]+

359.19654

191.7

[M+K]+

380.12588

181.1

[M+H-H2O]+

324.15998

170.1

[M+HCOO]-

386.16092

183.1

[M+CH3COO]-

400.17657

186.1

[M+Na-2H]-

362.13739

181.0

[M]+

341.16217

178.6

[M]-

341.16327

178.6

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

Naltrexone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe