PubChemLite - Quinagolide (inn/ban) (C20H33N3O3S)

Structural Information

Molecular Formula

SMILES

CCCN1C[C@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC

InChI

InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1

InChIKey

GDFGTRDCCWFXTG-ZIFCJYIRSA-N

Compound name

(3S,4aS,10aR)-3-(diethylsulfamoylamino)-6-hydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline

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]+	396.23155	191.3
[M+Na]+	418.21349	194.2
[M-H]-	394.21699	193.0
[M+NH4]+	413.25809	203.1
[M+K]+	434.18743	190.2
[M+H-H2O]+	378.22153	183.5
[M+HCOO]-	440.22247	199.7
[M+CH3COO]-	454.23812	228.2
[M+Na-2H]-	416.19894	193.3
[M]+	395.22372	191.8
[M]-	395.22482	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.23155

191.3

[M+Na]+

418.21349

194.2

[M-H]-

394.21699

193.0

[M+NH4]+

413.25809

203.1

[M+K]+

434.18743

190.2

[M+H-H2O]+

378.22153

183.5

[M+HCOO]-

440.22247

199.7

[M+CH3COO]-

454.23812

228.2

[M+Na-2H]-

416.19894

193.3

[M]+

395.22372

191.8

[M]-

395.22482

191.8

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

Quinagolide (inn/ban)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe