Metabolite Genz-399207

Name
Genz-399207
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
F87D8YTL4V
CAS number
Not Available
Weight
Average: 420.506
Monoisotopic: 420.226036758
Chemical Formula
C22H32N2O6
InChI Key
FYFNLJZHBAYLHM-VGOFRKELSA-N
InChI
InChI=1S/C22H32N2O6/c25-20(6-2-1-3-7-21(26)27)23-17(15-24-10-4-5-11-24)22(28)16-8-9-18-19(14-16)30-13-12-29-18/h8-9,14,17,22,28H,1-7,10-13,15H2,(H,23,25)(H,26,27)/t17-,22-/m1/s1
IUPAC Name
6-{[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]carbamoyl}hexanoic acid
SMILES
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CCCCCC(O)=O)C1=CC=C2OCCOC2=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0010900000-63c8d72a7e4325aab434
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0029800000-0f271eb29012fe966b9e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0imi-4396700000-5546113cf84ecabb33a0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0159100000-ea0f95b7361805a14368
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01x9-9823200000-da01dab83aabab793085
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0nmi-7394200000-c651f48ae1d484d69161
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.77827
predicted
DeepCCS 1.0 (2019)
[M+H]+202.22298
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.39854
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP-1.3Chemaxon
pKa (Strongest Acidic)4Chemaxon
pKa (Strongest Basic)8.17Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area108.33 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity110.82 m3·mol-1Chemaxon
Polarizability45.67 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon