PubChemLite - 6-keto nalbuphine (C21H25NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25NO4/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/h4-5,12,16,19,23,25H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1

InChIKey

VANAVLBJMFLURS-MBPVOVBZSA-N

Compound name

(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-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]+	356.18562	184.4
[M+Na]+	378.16756	190.2
[M+NH4]+	373.21216	191.9
[M+K]+	394.14150	183.7
[M-H]-	354.17106	185.0
[M+Na-2H]-	376.15301	182.9
[M]+	355.17779	184.4
[M]-	355.17889	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.18562

184.4

[M+Na]+

378.16756

190.2

[M+NH4]+

373.21216

191.9

[M+K]+

394.14150

183.7

[M-H]-

354.17106

185.0

[M+Na-2H]-

376.15301

182.9

[M]+

355.17779

184.4

[M]-

355.17889

184.4

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

6-keto nalbuphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe