Metabolite Genz-258179

Name
Genz-258179
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
NEHZDGBSHXHBIV-DLCOBIQGSA-N
InChI
InChI=1S/C23H36N2O5/c1-2-6-18(26)7-5-8-22(27)24-19(16-25-11-3-4-12-25)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]-5-hydroxyoctanamide
SMILES
CCCC(O)CCCC(=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/MSsplash10-0fk9-0110900000-0c1654fbbadb2b7f7337
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0019800000-3a5da3772d414876daf1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-0009200000-404171c318aae07780d2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h0r-6579300000-8e40c134b06e29dbd475
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lkd-0339100000-c5296550b1c41eb42386
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0044-9324100000-ff7a4c54174899828e89
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-203.50636
predicted
DeepCCS 1.0 (2019)
[M+H]+205.9626
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.12378
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
Polarizability47.55 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon