Metabolite 2,3-Desisopropylidene Topiramate

Name
2,3-Desisopropylidene Topiramate
Description
Not Available
Structure
Synonyms
Not Available
UNII
SFN8AL5KYK
CAS number
Not Available
Weight
Average: 299.29
Monoisotopic: 299.067487685
Chemical Formula
C9H17NO8S
InChI Key
VQFMBYSMXMIARD-JAGXHNFQSA-N
InChI
InChI=1S/C9H17NO8S/c1-8(2)17-5-3-15-9(12,4-16-19(10,13)14)7(11)6(5)18-8/h5-7,11-12H,3-4H2,1-2H3,(H2,10,13,14)/t5-,6-,7+,9-/m1/s1
IUPAC Name
[(3aR,6R,7S,7aS)-6,7-dihydroxy-2,2-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl sulfamate
SMILES
[H][C@@]12CO[C@](O)(COS(N)(=O)=O)[C@@]([H])(O)[C@]1([H])OC(C)(C)O2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0059000000-c316bb6f01a573725c95
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2090000000-a4bce49734f0aafaceea
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0392000000-afb7eeaa61ba53c73964
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-9120000000-b8b1440ec373d0c61eea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9200000000-2e85e569b8e1d5948e9e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ktf-4950000000-6a8036eccbb9a44244ec
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.1306373
predicted
DarkChem Lite v0.1.0
[M-H]-169.11632
predicted
DeepCCS 1.0 (2019)
[M+H]+167.7470373
predicted
DarkChem Lite v0.1.0
[M+H]+171.84096
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.0674373
predicted
DarkChem Lite v0.1.0
[M+Na]+179.53304
predicted
DeepCCS 1.0 (2019)
ChemSpider
23935835
ZINC
ZINC000022056138
Predicted Properties
PropertyValueSource
Water Solubility49.4 mg/mLALOGPS
logP-0.18ALOGPS
logP-1.6Chemaxon
logS-0.78ALOGPS
pKa (Strongest Acidic)10.16Chemaxon
pKa (Strongest Basic)-3.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area137.54 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity60.1 m3·mol-1Chemaxon
Polarizability27.36 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon