PubChemLite - Naloxone (C19H21NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21NO4/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/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1

InChIKey

UZHSEJADLWPNLE-GRGSLBFTSA-N

Compound name

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-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]+	328.15434	176.5
[M+Na]+	350.13628	186.9
[M+NH4]+	345.18088	187.6
[M+K]+	366.11022	178.6
[M-H]-	326.13978	178.2
[M+Na-2H]-	348.12173	176.9
[M]+	327.14651	178.6
[M]-	327.14761	178.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.15434

176.5

[M+Na]+

350.13628

186.9

[M+NH4]+

345.18088

187.6

[M+K]+

366.11022

178.6

[M-H]-

326.13978

178.2

[M+Na-2H]-

348.12173

176.9

[M]+

327.14651

178.6

[M]-

327.14761

178.6

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

Naloxone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe