Metabolite cevimeline trans-sulfoxide

Name
cevimeline trans-sulfoxide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 199.313
Monoisotopic: 199.103084861
Chemical Formula
C10H17NOS
InChI Key
WUTYZMFRCNBCHQ-PSASIEDQSA-N
InChI
InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1
IUPAC Name
(2R,5'R)-5'-methyl-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane]
SMILES
C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a6s-9800000000-f9b0cb9ddc216c929dae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-9824916be170651ee99e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-7ed4046f49d7f401549d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-1e03da13fdf565c5a233
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-e979bb5e6b390d7289a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-62dcda0cace017acb613
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-3900000000-19702c0d568a9f768c5b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.7715199
predicted
DarkChem Lite v0.1.0
[M-H]-141.9318199
predicted
DarkChem Lite v0.1.0
[M-H]-141.9723199
predicted
DarkChem Lite v0.1.0
[M-H]-141.7715199
predicted
DarkChem Lite v0.1.0
[M-H]-141.9318199
predicted
DarkChem Lite v0.1.0
[M-H]-141.9723199
predicted
DarkChem Lite v0.1.0
[M-H]-137.30794
predicted
DeepCCS 1.0 (2019)
[M-H]-137.30794
predicted
DeepCCS 1.0 (2019)
[M+H]+142.5448199
predicted
DarkChem Lite v0.1.0
[M+H]+142.5502199
predicted
DarkChem Lite v0.1.0
[M+H]+142.6057199
predicted
DarkChem Lite v0.1.0
[M+H]+142.5448199
predicted
DarkChem Lite v0.1.0
[M+H]+142.5502199
predicted
DarkChem Lite v0.1.0
[M+H]+142.6057199
predicted
DarkChem Lite v0.1.0
[M+H]+139.7035
predicted
DeepCCS 1.0 (2019)
[M+H]+139.7035
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.9893199
predicted
DarkChem Lite v0.1.0
[M+Na]+142.1101199
predicted
DarkChem Lite v0.1.0
[M+Na]+141.9181199
predicted
DarkChem Lite v0.1.0
[M+Na]+141.9893199
predicted
DarkChem Lite v0.1.0
[M+Na]+142.1101199
predicted
DarkChem Lite v0.1.0
[M+Na]+141.9181199
predicted
DarkChem Lite v0.1.0
[M+Na]+145.61604
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.61604
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061079
ChemSpider
75707
ChEMBL
CHEMBL1201267
ZINC
ZINC000000010163
PharmGKB
PA164754754
Predicted Properties
PropertyValueSource
Water Solubility2.41 mg/mLALOGPS
logP1.46ALOGPS
logP1Chemaxon
logS-1.9ALOGPS
pKa (Strongest Basic)8.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.47 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity55.92 m3·mol-1Chemaxon
Polarizability21.83 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon