Metabolite Genz-311752

Name
Genz-311752
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
PD25S4ZNF6
CAS number
Not Available
Weight
Average: 420.55
Monoisotopic: 420.262422267
Chemical Formula
C23H36N2O5
InChI Key
NDYJAEXGZYLLTP-DLCOBIQGSA-N
InChI
InChI=1S/C23H36N2O5/c1-2-18(26)7-3-4-8-22(27)24-19(16-25-11-5-6-12-25)23(28)17-9-10-20-21(15-17)30-14-13-29-20/h9-10,15,18-19,23,26,28H,2-8,11-14,16H2,1H3,(H,24,27)/t18?,19-,23-/m1/s1
IUPAC Name
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]-6-hydroxyoctanamide
SMILES
CCC(O)CCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC=C2OCCOC2=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1100900000-aa8d80870001ed0fa293
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009600000-a92daa5e0f0da688e81d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0009100000-6b7186877aa89b8e52e6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h60-4389500000-7c2a1f5c5450d9b076d6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kte-4169200000-be943d36b74e1b9e21ef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ar-9624200000-cffe1a74c32c5d56c29e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.23055
predicted
DeepCCS 1.0 (2019)
[M+H]+206.71748
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.9072
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP1.82Chemaxon
pKa (Strongest Acidic)13.47Chemaxon
pKa (Strongest Basic)8.17Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area91.26 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity115.43 m3·mol-1Chemaxon
Polarizability47.58 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon