PubChemLite - Nalorphine (C19H21NO3)

Structural Information

Molecular Formula

SMILES

C=CCN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O

InChI

InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1

InChIKey

UIQMVEYFGZJHCZ-SSTWWWIQSA-N

Compound name

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

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]+	312.15941	172.9
[M+Na]+	334.14135	184.8
[M+NH4]+	329.18595	183.6
[M+K]+	350.11529	177.5
[M-H]-	310.14485	175.7
[M+Na-2H]-	332.12680	173.3
[M]+	311.15158	175.5
[M]-	311.15268	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.15941

172.9

[M+Na]+

334.14135

184.8

[M+NH4]+

329.18595

183.6

[M+K]+

350.11529

177.5

[M-H]-

310.14485

175.7

[M+Na-2H]-

332.12680

173.3

[M]+

311.15158

175.5

[M]-

311.15268

175.5

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

Nalorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe