Metabolite 2-trans-hydroxycyclohexyl glyburide

Name
2-trans-hydroxycyclohexyl glyburide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 510.003
Monoisotopic: 509.13873404
Chemical Formula
C23H28ClN3O6S
InChI Key
PASKIAZVROHUGZ-PMACEKPBSA-N
InChI
InChI=1S/C23H28ClN3O6S/c1-33-21-11-8-16(24)14-18(21)22(29)25-13-12-15-6-9-17(10-7-15)34(31,32)27-23(30)26-19-4-2-3-5-20(19)28/h6-11,14,19-20,28H,2-5,12-13H2,1H3,(H,25,29)(H2,26,27,30)/t19-,20-/m0/s1
IUPAC Name
5-chloro-N-(2-{4-[({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)-2-methoxybenzamide
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])([H])C([H])([H])[C@]1([H])O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-044j-5914400000-74027cc2d84983f5b100
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4609110000-867ffc5d737aaf546efe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1204390000-d693eacfb4c1f91ccd80
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1229010000-dda6d1bbba0fde49b2b5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001u-9106210000-7b6a563bdd48d2837172
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0922110000-924e33d19d517bd73b10
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-9117110000-9b786102be4bc483e987
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-218.7334077
predicted
DarkChem Lite v0.1.0
[M-H]-209.67262
predicted
DeepCCS 1.0 (2019)
[M+H]+218.7765077
predicted
DarkChem Lite v0.1.0
[M+H]+212.06819
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.1937077
predicted
DarkChem Lite v0.1.0
[M+Na]+217.98071
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060936
ChemSpider
35031824
ZINC
ZINC000013478606
Predicted Properties
PropertyValueSource
Water Solubility0.0178 mg/mLALOGPS
logP2.25ALOGPS
logP2.72Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)4.31Chemaxon
pKa (Strongest Basic)-1.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area133.83 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity128.34 m3·mol-1Chemaxon
Polarizability52.02 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon