PubChemLite - 10-ketonaltrexone (C20H21NO5)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2C(=O)C6=C4C(=C(C=C6)O)O5)O

InChI

InChI=1S/C20H21NO5/c22-12-4-3-11-14-16(12)26-18-13(23)5-6-20(25)17(15(11)24)21(9-10-1-2-10)8-7-19(14,18)20/h3-4,10,17-18,22,25H,1-2,5-9H2/t17-,18+,19+,20-/m1/s1

InChIKey

MLHMRULRADVYER-FUMNGEBKSA-N

Compound name

(4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione

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]+	356.14925	182.6
[M+Na]+	378.13119	195.5
[M+NH4]+	373.17579	194.4
[M+K]+	394.10513	188.8
[M-H]-	354.13469	193.2
[M+Na-2H]-	376.11664	186.6
[M]+	355.14142	188.9
[M]-	355.14252	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.14925

182.6

[M+Na]+

378.13119

195.5

[M+NH4]+

373.17579

194.4

[M+K]+

394.10513

188.8

[M-H]-

354.13469

193.2

[M+Na-2H]-

376.11664

186.6

[M]+

355.14142

188.9

[M]-

355.14252

188.9

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

10-ketonaltrexone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe