Nalmexone (C21H25NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1

InChIKey

OHKCLOQPSLQCQR-MBPVOVBZSA-N

Compound name

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-(3-methylbut-2-enyl)-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]+	356.185616	184.0
[M+Na]+	378.167558	189.7
[M-H]-	354.171064	185.2
[M+NH4]+	373.212163	202.5
[M+K]+	394.141498	184.9
[M+H-H2O]+	338.175600	176.2
[M+HCOO]-	400.176541	189.1
[M+CH3COO]-	414.192191	191.8
[M+Na-2H]-	376.153006	185.9
[M]+	355.17779142	182.2
[M]-	355.17888858	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.185616

184.0

[M+Na]+

378.167558

189.7

[M-H]-

354.171064

185.2

[M+NH4]+

373.212163

202.5

[M+K]+

394.141498

184.9

[M+H-H2O]+

338.175600

176.2

[M+HCOO]-

400.176541

189.1

[M+CH3COO]-

414.192191

191.8

[M+Na-2H]-

376.153006

185.9

[M]+

355.17779142

182.2

[M]-

355.17888858

182.2

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

Nalmexone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe