Metabolite Ticlopidine S-oxide dimer

Name
Ticlopidine S-oxide dimer
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 559.57
Monoisotopic: 558.096924944
Chemical Formula
C28H28Cl2N2O2S2
InChI Key
YIQPCHDIFABADG-UHFFFAOYSA-N
InChI
InChI=1S/C28H28Cl2N2O2S2/c29-22-7-3-1-5-17(22)13-31-11-9-19-20(15-31)27-28-25(26(19)36(27)34)21-16-32(12-10-24(21)35(28)33)14-18-6-2-4-8-23(18)30/h1-8,25-28H,9-16H2
IUPAC Name
5,14-bis[(2-chlorophenyl)methyl]-9lambda4,18lambda4-dithia-5,14-diazapentacyclo[9.6.1.0^{2,10}.0^{3,8}.0^{12,17}]octadeca-3(8),12(17)-diene-9,18-dione
SMILES
ClC1=C(CN2CCC3=C(C2)C2C(C4C5=C(CCN(CC6=C(Cl)C=CC=C6)C5)C2S4=O)S3=O)C=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000090000-abee0268b8e5f7ed7a0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000090000-a21208636423d06c054e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000020000-638db936a85ef832b955
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000090000-f47459561af6e086ad5b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000120000-ddc3d4cc592e67e78924
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0320980000-e7461f8fdae066c1f8d6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.68419
predicted
DeepCCS 1.0 (2019)
[M+H]+216.07976
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.9923
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.176 mg/mLALOGPS
logP3.15ALOGPS
logP2.2Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)15.28Chemaxon
pKa (Strongest Basic)6.79Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area40.62 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity153.3 m3·mol-1Chemaxon
Polarizability57.77 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon