PubChemLite - Nalorphine hydrobromide (C20H23NO3)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4CC=C)[C@@H](O2)[C@H](C=C5)O)C=C1

InChI

InChI=1S/C20H23NO3/c1-3-9-21-10-8-20-13-5-6-15(22)19(20)24-18-16(23-2)7-4-12(17(18)20)11-14(13)21/h3-7,13-15,19,22H,1,8-11H2,2H3/t13-,14+,15-,19-,20-/m0/s1

InChIKey

XAOWELGMJQTJQR-WYIOCLOVSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-9-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

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]+	326.17508	176.3
[M+Na]+	348.15702	182.8
[M-H]-	324.16052	179.2
[M+NH4]+	343.20162	195.0
[M+K]+	364.13096	178.0
[M+H-H2O]+	308.16506	167.8
[M+HCOO]-	370.16600	185.6
[M+CH3COO]-	384.18165	185.6
[M+Na-2H]-	346.14247	179.6
[M]+	325.16725	176.7
[M]-	325.16835	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.17508

176.3

[M+Na]+

348.15702

182.8

[M-H]-

324.16052

179.2

[M+NH4]+

343.20162

195.0

[M+K]+

364.13096

178.0

[M+H-H2O]+

308.16506

167.8

[M+HCOO]-

370.16600

185.6

[M+CH3COO]-

384.18165

185.6

[M+Na-2H]-

346.14247

179.6

[M]+

325.16725

176.7

[M]-

325.16835

176.7

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

Nalorphine hydrobromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe