Metabolite O-demethylated olodaterol

Name
O-demethylated olodaterol
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
XIM8YCX9C1
CAS number
Not Available
Weight
Average: 372.421
Monoisotopic: 372.168521881
Chemical Formula
C20H24N2O5
InChI Key
OSJGFHCFUOVFPN-KRWDZBQOSA-N
InChI
InChI=1S/C20H24N2O5/c1-20(2,9-12-3-5-13(23)6-4-12)21-10-17(25)15-7-14(24)8-16-19(15)27-11-18(26)22-16/h3-8,17,21,23-25H,9-11H2,1-2H3,(H,22,26)/t17-/m0/s1
IUPAC Name
8-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2H-1,4-benzoxazine-3,6-diol
SMILES
[H][C@](O)(CNC(C)(C)CC1=CC=C(O)C=C1)C1=C2OCC(O)=NC2=CC(O)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0729000000-93ca79130b5a93a4341d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kmi-0149000000-8d0a45541267495125ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-2908000000-948eba4f6be0dca0a362
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-1944000000-4db04f6c6d90f8761acd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0imi-1915000000-311763d0ce0becd35305
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1913000000-5110c2d62dd3d6b380d0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.76122
predicted
DeepCCS 1.0 (2019)
[M+H]+189.11922
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.35971
predicted
DeepCCS 1.0 (2019)
ChemSpider
34995280
Predicted Properties
PropertyValueSource
Water Solubility0.0877 mg/mLALOGPS
logP1.4ALOGPS
logP0.041Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.86Chemaxon
pKa (Strongest Basic)9.88Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area114.54 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity103.18 m3·mol-1Chemaxon
Polarizability37.89 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon