Metabolite 4-trans-hydroxycyclohexyl glyburide

Name
4-trans-hydroxycyclohexyl glyburide
Description
Not Available
Structure
Synonyms
Not Available
UNII
8J8OD7PL2J
CAS number
Not Available
Weight
Average: 510.003
Monoisotopic: 509.13873404
Chemical Formula
C23H28ClN3O6S
InChI Key
IUWSGCQEWOOQDN-IYARVYRRSA-N
InChI
InChI=1S/C23H28ClN3O6S/c1-33-21-11-4-16(24)14-20(21)22(29)25-13-12-15-2-9-19(10-3-15)34(31,32)27-23(30)26-17-5-7-18(28)8-6-17/h2-4,9-11,14,17-18,28H,5-8,12-13H2,1H3,(H,25,29)(H2,26,27,30)/t17-,18-
IUPAC Name
5-chloro-2-methoxy-N-(2-{4-[({[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)benzamide
SMILES
[H]N(C(=O)C1=C(OC([H])([H])[H])C([H])=C([H])C(Cl)=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(C([H])=C1[H])S(=O)(=O)N([H])C(=O)N([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O)C([H])([H])C1([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-02ft-4924400000-90a8e5dc396e959f59ab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-42cd6c0b967e985781e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0001290000-d7d2f8495deee3c7bf8d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9004110000-f27b56d5bb30134391d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0119000000-b59536bfb5293ee3dd03
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9123210000-8ddb70d176b1ba73532a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0911110000-9f1d11024f95b68406d7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.5056077
predicted
DarkChem Lite v0.1.0
[M-H]-223.3701077
predicted
DarkChem Lite v0.1.0
[M-H]-208.76353
predicted
DeepCCS 1.0 (2019)
[M+H]+216.1770077
predicted
DarkChem Lite v0.1.0
[M+H]+222.7597077
predicted
DarkChem Lite v0.1.0
[M+H]+211.15909
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.4958077
predicted
DarkChem Lite v0.1.0
[M+Na]+223.3458077
predicted
DarkChem Lite v0.1.0
[M+Na]+217.28914
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060938
ChemSpider
23936307
ChEMBL
CHEMBL575837
ZINC
ZINC000100054519
Predicted Properties
PropertyValueSource
Water Solubility0.0184 mg/mLALOGPS
logP2.31ALOGPS
logP2.4Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.32Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area133.83 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity128.65 m3·mol-1Chemaxon
Polarizability51.78 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon