Metabolite 1-Hydroxyphenylcarvedilol

Name
1-Hydroxyphenylcarvedilol
Description
Not Available
Structure
Synonyms
Not Available
UNII
Q4Y7S5VUK5
CAS number
Not Available
Weight
Average: 422.4736
Monoisotopic: 422.184171952
Chemical Formula
C24H26N2O5
InChI Key
UQJJKVKQRTUYJW-UHFFFAOYSA-N
InChI
InChI=1S/C24H26N2O5/c1-29-20-8-4-5-9-21(20)30-13-12-25-14-16(27)15-31-22-11-10-19(28)24-23(22)17-6-2-3-7-18(17)26-24/h2-11,16,25-28H,12-15H2,1H3
IUPAC Name
4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol
SMILES
COC1=CC=CC=C1OCCNCC(O)COC1=C2C(NC3=CC=CC=C23)=C(O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01ow-4980100000-0f085b396ba5027b565b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-0093700000-ea6ba7f4114e7f3102d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1930200000-24b3d774c22642205515
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uea-0492200000-739b726e28f40c725d71
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1931100000-27217301f95d86d1e790
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-5792100000-f82b15b616f93c9098fb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-8e815918d5eaf7c83fe1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.149193
predicted
DarkChem Lite v0.1.0
[M-H]-186.52614
predicted
DeepCCS 1.0 (2019)
[M+H]+202.487293
predicted
DarkChem Lite v0.1.0
[M+H]+188.88414
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.157393
predicted
DarkChem Lite v0.1.0
[M+Na]+196.81483
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013950
ChemSpider
158745
ChEBI
175370
Predicted Properties
PropertyValueSource
Water Solubility0.0146 mg/mLALOGPS
logP3.02ALOGPS
logP2.7Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.27Chemaxon
pKa (Strongest Basic)8.59Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area95.97 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity117.62 m3·mol-1Chemaxon
Polarizability46.08 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon