Metabolite 7-OH-ondansetron

Name
7-OH-ondansetron
Description
Not Available
Structure
Synonyms
Not Available
UNII
FA93J3KSIH
CAS number
Not Available
Weight
Average: 309.369
Monoisotopic: 309.147726864
Chemical Formula
C18H19N3O2
InChI Key
DTJUCZWBHDEFRB-UHFFFAOYSA-N
InChI
InChI=1S/C18H19N3O2/c1-11-19-7-8-21(11)10-12-3-6-15-17(18(12)23)14-5-4-13(22)9-16(14)20(15)2/h4-5,7-9,12,22H,3,6,10H2,1-2H3
IUPAC Name
7-hydroxy-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
SMILES
[H]C1=C([H])N(C(=N1)C([H])([H])[H])C([H])([H])C1([H])C(=O)C2=C(N(C3=C([H])C(O)=C([H])C([H])=C23)C([H])([H])[H])C([H])([H])C1([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0090000000-c93d11b0172012a9f411
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-3d1d10e4269ae5152841
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0092000000-c5243518cd7e2bb04f2a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-83588223896bf7f3053d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-0190000000-be5d051c200adf4ab969
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07dk-0290000000-05b3ac732bffee38829e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.0904285
predicted
DarkChem Lite v0.1.0
[M-H]-177.91122
predicted
DeepCCS 1.0 (2019)
[M+H]+188.5201285
predicted
DarkChem Lite v0.1.0
[M+H]+179.71342
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.4238285
predicted
DarkChem Lite v0.1.0
[M+Na]+186.08907
predicted
DeepCCS 1.0 (2019)
ChemSpider
31046611
Predicted Properties
PropertyValueSource
Water Solubility0.42 mg/mLALOGPS
logP2.03ALOGPS
logP2.05Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.5Chemaxon
pKa (Strongest Basic)7.34Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area60.05 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity88.76 m3·mol-1Chemaxon
Polarizability34.25 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon