PubChemLite - Nalbuphine (C21H27NO4)

Structural Information

Molecular Formula

SMILES

C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O

InChI

InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1

InChIKey

NETZHAKZCGBWSS-CEDHKZHLSA-N

Compound name

(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

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]+	358.20128	184.2
[M+Na]+	380.18322	187.5
[M-H]-	356.18672	187.1
[M+NH4]+	375.22782	195.4
[M+K]+	396.15716	185.9
[M+H-H2O]+	340.19126	171.6
[M+HCOO]-	402.19220	187.2
[M+CH3COO]-	416.20785	190.8
[M+Na-2H]-	378.16867	185.7
[M]+	357.19345	188.6
[M]-	357.19455	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.20128

184.2

[M+Na]+

380.18322

187.5

[M-H]-

356.18672

187.1

[M+NH4]+

375.22782

195.4

[M+K]+

396.15716

185.9

[M+H-H2O]+

340.19126

171.6

[M+HCOO]-

402.19220

187.2

[M+CH3COO]-

416.20785

190.8

[M+Na-2H]-

378.16867

185.7

[M]+

357.19345

188.6

[M]-

357.19455

188.6

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

Nalbuphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe