PubChemLite - Samidorphan (C21H26N2O4)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34CC(=O)CC[C@]3([C@H]2CC5=C4C(=C(C=C5)C(=O)N)O)O

InChI

InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1

InChIKey

RYIDHLJADOKWFM-MAODMQOUSA-N

Compound name

(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide

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]+	371.19655	187.9
[M+Na]+	393.17849	199.2
[M+NH4]+	388.22309	198.5
[M+K]+	409.15243	191.2
[M-H]-	369.18199	198.1
[M+Na-2H]-	391.16394	194.2
[M]+	370.18872	193.7
[M]-	370.18982	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.19655

187.9

[M+Na]+

393.17849

199.2

[M+NH4]+

388.22309

198.5

[M+K]+

409.15243

191.2

[M-H]-

369.18199

198.1

[M+Na-2H]-

391.16394

194.2

[M]+

370.18872

193.7

[M]-

370.18982

193.7

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

Samidorphan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe