Metabolite N-despropyl ropinirole

Name

N-despropyl ropinirole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

K8562SXK3H

CAS number

Not Available

Weight

Average: 218.2948
Monoisotopic: 218.141913208

Chemical Formula

C₁₃H₁₈N₂O

InChI Key

VKDWFHAQOZYATG-UHFFFAOYSA-N

InChI

InChI=1S/C13H18N2O/c1-2-7-14-8-6-10-4-3-5-12-11(10)9-13(16)15-12/h3-5,14H,2,6-9H2,1H3,(H,15,16)

IUPAC Name

4-[2-(propylamino)ethyl]-2,3-dihydro-1H-indol-2-one

SMILES

CCCNCCC1=CC=CC2=C1CC(=O)N2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-01wg-9800000000-5bb42a4e3532fbcdd536
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0390000000-d943988c18eddf18de13
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0190000000-d719ec299b613a7394a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xr-3950000000-4bd645d2f6c931bc236d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0190000000-fc455641f95c4c51d859
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-1910000000-39460524a19bed1e2d48
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00lr-0900000000-7990c5ff4a233456cc64

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.3844116	predicted	DarkChem Lite v0.1.0
[M-H]-	162.1622116	predicted	DarkChem Lite v0.1.0
[M-H]-	149.85164	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.5358116	predicted	DarkChem Lite v0.1.0
[M+H]+	163.0398116	predicted	DarkChem Lite v0.1.0
[M+H]+	153.4683	predicted	DeepCCS 1.0 (2019)
[M+Na]+	158.1904116	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.3541116	predicted	DarkChem Lite v0.1.0
[M+Na]+	162.28731	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties