Metabolite (R)-mianserin, N-Desmethyl

Name
(R)-mianserin, N-Desmethyl
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 250.345
Monoisotopic: 250.146998588
Chemical Formula
C17H18N2
InChI Key
ZBILSSSEXRZGKS-KRWDZBQOSA-N
InChI
InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2/t17-/m0/s1
IUPAC Name
(7R)-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaene
SMILES
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])([H])C1=C(C([H])=C([H])C([H])=C1[H])[C@@]1([H])N2C([H])([H])C([H])([H])NC1([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-5d9a891406660c233636
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-d2a9ba01125feb3751b7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-1cccf609934f2921355f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-c1f0dad3f9995ad72c35
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1920000000-07b22aa5c9e13d26cda8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-2980000000-50a02a798450794b099f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.95767
predicted
DeepCCS 1.0 (2019)
[M+H]+167.78256
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.74309
predicted
DeepCCS 1.0 (2019)
ChemSpider
135674
ZINC
ZINC000005162702
Predicted Properties
PropertyValueSource
Water Solubility0.166 mg/mLALOGPS
logP2.96ALOGPS
logP3.45Chemaxon
logS-3.2ALOGPS
pKa (Strongest Basic)8.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area15.27 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity79.2 m3·mol-1Chemaxon
Polarizability28.65 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon