Metabolite Pindolol Glucuronide

Name
Pindolol Glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 424.45
Monoisotopic: 424.18456587
Chemical Formula
C20H28N2O8
InChI Key
DZDGVZYNAMIJIW-LTWRKDPWSA-N
InChI
InChI=1S/C20H28N2O8/c1-10(2)22-8-11(9-28-14-5-3-4-13-12(14)6-7-21-13)29-20-17(25)15(23)16(24)18(30-20)19(26)27/h3-7,10-11,15-18,20-25H,8-9H2,1-2H3,(H,26,27)/t11?,15-,16-,17+,18-,20?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-yl]oxy}oxane-2-carboxylic acid
SMILES
CC(C)NCC(COC1=CC=CC2=C1C=CN2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090100000-9975c5291e9d4e93d8c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-0490300000-ec1fffcfe0b76112e326
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001a-1930100000-b385fd5dd5a82878d42b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0911000000-be5ba1c2d9ebc19332e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ea-2900000000-f2c2c382e4b90a7e92e8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-1920000000-02231fb63451c231345d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.78151
predicted
DeepCCS 1.0 (2019)
[M+H]+196.17708
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.90816
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP-2.2Chemaxon
pKa (Strongest Acidic)3.01Chemaxon
pKa (Strongest Basic)9.58Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area153.5 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity103.74 m3·mol-1Chemaxon
Polarizability42.87 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon