Metabolite Genz-527862

Name
Genz-527862
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 418.534
Monoisotopic: 418.246772203
Chemical Formula
C23H34N2O5
InChI Key
IVPZRMDNWWMCEW-AUSIDOKSSA-N
InChI
InChI=1S/C23H34N2O5/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/h9-10,15,19,23,28H,2-8,11-14,16H2,1H3,(H,24,27)/t19-,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-oxooctanamide
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/MSsplash10-0gb9-0011900000-4d63cde171dbcb21ed36
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009700000-71915dcc0cdd152c281b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0in9-5294400000-b3c5d956dd7f4f264abc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0019100000-d60b9bba7a1a2c01e28e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfs-6393100000-1d32b460d211f876fa8a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07d0-9322100000-040170a43dbd32b27462
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.95023
predicted
DeepCCS 1.0 (2019)
[M+H]+205.30824
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.45319
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP2.03Chemaxon
pKa (Strongest Acidic)13.44Chemaxon
pKa (Strongest Basic)8.09Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area88.1 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity114.4 m3·mol-1Chemaxon
Polarizability46.66 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon