Metabolite Genz-256416

Name
Genz-256416
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 420.55
Monoisotopic: 420.262422267
Chemical Formula
C23H36N2O5
InChI Key
UAKLMRPIVYYPGY-PGGHUXMYSA-N
InChI
InChI=1S/C23H36N2O5/c1-17(26)7-3-2-4-8-22(27)24-19(16-25-11-5-6-12-25)23(28)18-9-10-20-21(15-18)30-14-13-29-20/h9-10,15,17,19,23,26,28H,2-8,11-14,16H2,1H3,(H,24,27)/t17?,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]-7-hydroxyoctanamide
SMILES
CC(O)CCCCCC(=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/MSsplash10-0uk9-0110900000-b10fa0d1cb9e80350c54
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009700000-7d4260ef3d1a24cc289d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h60-4595400000-3d76b45ad72e267f90ad
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r6-0009100000-8b3773aff90ccf6a24bf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xv-1649100000-d862d9f07d36e4fe5cc3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qi-8904200000-38b0fdd94404c674f9a1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-206.47365
predicted
DeepCCS 1.0 (2019)
[M+H]+209.13707
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.5619
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP1.74Chemaxon
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
Refractivity115.5 m3·mol-1Chemaxon
Polarizability47.59 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon