Metabolite 5'-Hydroxyphenylcarvedilol

Name
5'-Hydroxyphenylcarvedilol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 422.4736
Monoisotopic: 422.184171952
Chemical Formula
C24H26N2O5
InChI Key
PVUVZUBTCLBJMT-UHFFFAOYSA-N
InChI
InChI=1S/C24H26N2O5/c1-29-21-10-9-16(27)13-23(21)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3
IUPAC Name
3-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-4-methoxyphenol
SMILES
COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=CC=CC=C2N3)C=C(O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-003v-2930000000-3e540f1f5d58ef87b5bc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-008i-0191400000-1561663604468f458970
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0960200000-4fd45e8021f7aa050996
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fsi-0591100000-314f1e7f921ac51cbea6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-4ddecb7d4616e93ced26
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-f2d62065cc2037f1aa08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00c0-2944100000-b51dd221efc9f61d16a9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.313293
predicted
DarkChem Lite v0.1.0
[M-H]-199.952193
predicted
DarkChem Lite v0.1.0
[M-H]-186.70015
predicted
DeepCCS 1.0 (2019)
[M+H]+206.767493
predicted
DarkChem Lite v0.1.0
[M+H]+199.425693
predicted
DarkChem Lite v0.1.0
[M+H]+189.1021
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.823593
predicted
DarkChem Lite v0.1.0
[M+Na]+198.958793
predicted
DarkChem Lite v0.1.0
[M+Na]+196.90883
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013948
ChemSpider
3392478
ChEBI
175369
ChEMBL
CHEMBL3739919
Predicted Properties
PropertyValueSource
Water Solubility0.0112 mg/mLALOGPS
logP3.19ALOGPS
logP2.89Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)9.96Chemaxon
pKa (Strongest Basic)8.7Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area95.97 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity117.62 m3·mol-1Chemaxon
Polarizability46.07 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon