Metabolite N-desthienylethyl-rotigotine

Name
N-desthienylethyl-rotigotine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 205.2961
Monoisotopic: 205.146664235
Chemical Formula
C13H19NO
InChI Key
VCYPZWCFSAHTQT-UHFFFAOYSA-N
InChI
InChI=1S/C13H19NO/c1-2-8-14-11-6-7-12-10(9-11)4-3-5-13(12)15/h3-5,11,14-15H,2,6-9H2,1H3
IUPAC Name
6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
SMILES
CCCNC1CCC2=C(C1)C=CC=C2O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004m-3900000000-b9fddca7b2c3cbb18234
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-0960000000-2a5604c0ca45232dbc7d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6s-3940000000-1f4864fa261f081e95a3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3090000000-3af3045aa5c69463c181
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-5900000000-60a60f62c960959fb9bd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1690000000-2ce5fd900d12f1f26bd0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-054t-1900000000-3974220b9c6769e606fb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.9855148
predicted
DarkChem Lite v0.1.0
[M-H]-159.3039148
predicted
DarkChem Lite v0.1.0
[M-H]-142.90239
predicted
DeepCCS 1.0 (2019)
[M+H]+160.4150148
predicted
DarkChem Lite v0.1.0
[M+H]+160.8554148
predicted
DarkChem Lite v0.1.0
[M+H]+146.72972
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.6116148
predicted
DarkChem Lite v0.1.0
[M+Na]+160.1962148
predicted
DarkChem Lite v0.1.0
[M+Na]+155.98744
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060843
ChemSpider
8551119
BindingDB
50054070
ChEBI
173577
ChEMBL
CHEMBL334472
Predicted Properties
PropertyValueSource
Water Solubility0.492 mg/mLALOGPS
logP2.37ALOGPS
logP2.19Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)10.01Chemaxon
pKa (Strongest Basic)10.8Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity62.9 m3·mol-1Chemaxon
Polarizability24.73 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon