Metabolite Ponesimod M6 Metabolite

Name
Ponesimod M6 Metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 462.99
Monoisotopic: 462.1380062
Chemical Formula
C23H27ClN2O4S
InChI Key
LIJIGCJUDQQFJV-SZWIYCPGSA-N
InChI
InChI=1S/C23H27ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11,17,21,27-28H,3,10,12-14H2,1-2H3/b25-23-/t17-,21?/m1/s1
IUPAC Name
(2Z)-5-({3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl}methyl)-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one
SMILES
CCC\N=C1/SC(CC2=CC=C(OC[C@H](O)CO)C(Cl)=C2)C(=O)N1C1=CC=CC=C1C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ta-1000900000-8aae92bf481ea8581791
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tl-3012900000-7ac1e889d26fce64bde0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1000900000-dddc993a920e01a98c35
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01pc-9008500000-836a9211263a408b04ee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-2928100000-4273a84e8db237baf287
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ktk-0689000000-e66173feff8d0f541d8a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-206.90916
predicted
DeepCCS 1.0 (2019)
[M+H]+209.2672
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.70122
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00746 mg/mLALOGPS
logP3.84ALOGPS
logP4.58Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)8.96Chemaxon
pKa (Strongest Basic)1.04Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.36 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity124.12 m3·mol-1Chemaxon
Polarizability49.71 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon