Metabolite N-despropyl-rotigotine

Name
N-despropyl-rotigotine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 273.393
Monoisotopic: 273.118734925
Chemical Formula
C16H19NOS
InChI Key
RDMWWGLKUMLLTG-UHFFFAOYSA-N
InChI
InChI=1S/C16H19NOS/c18-16-5-1-3-12-11-13(6-7-15(12)16)17-9-8-14-4-2-10-19-14/h1-5,10,13,17-18H,6-9,11H2
IUPAC Name
6-{[2-(thiophen-2-yl)ethyl]amino}-5,6,7,8-tetrahydronaphthalen-1-ol
SMILES
OC1=CC=CC2=C1CCC(C2)NCCC1=CC=CS1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004j-2900000000-503daf28b6bc290965f9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-26adb6ff3333adbce94f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0390000000-bea61674aba356d57162
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-0970000000-93e86c8d90528bea6a0a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fu-2590000000-7e52ef7c474d8a2acae2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1910000000-db0b3cfa7cca23b8f07a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07i5-2900000000-f30e88ecba98b4f47c29
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-160.5862259
predicted
DarkChem Lite v0.1.0
[M-H]-156.46956
predicted
DeepCCS 1.0 (2019)
[M+H]+161.0662259
predicted
DarkChem Lite v0.1.0
[M+H]+158.82755
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.5390259
predicted
DarkChem Lite v0.1.0
[M+Na]+165.30205
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060841
ChemSpider
14617964
ChEBI
174594
Predicted Properties
PropertyValueSource
Water Solubility0.0115 mg/mLALOGPS
logP3.23ALOGPS
logP3.34Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.97Chemaxon
pKa (Strongest Basic)10.7Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area32.26 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity79.99 m3·mol-1Chemaxon
Polarizability31.24 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon