Metabolite Genz-682042

Name
Genz-682042
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 392.452
Monoisotopic: 392.19473663
Chemical Formula
C20H28N2O6
InChI Key
DACTZHSLXUXAEX-FOIQADDNSA-N
InChI
InChI=1S/C20H28N2O6/c23-18(4-3-5-19(24)25)21-15(13-22-8-1-2-9-22)20(26)14-6-7-16-17(12-14)28-11-10-27-16/h6-7,12,15,20,26H,1-5,8-11,13H2,(H,21,23)(H,24,25)/t15-,20-/m1/s1
IUPAC Name
4-{[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pyrrolidin-1-yl)propan-2-yl]carbamoyl}butanoic acid
SMILES
O[C@@H]([C@@H](CN1CCCC1)NC(=O)CCCC(O)=O)C1=CC=C2OCCOC2=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0029000000-a5c8d12e82f9d0fbb33a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-0239000000-ae263d2181f5c53c338a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-2194000000-204a9ad4fd6e7638ecc0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0179000000-a0841327dcaf3230b885
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0017-9667000000-3d3ea5f61fa7d43c88d3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8794000000-7211d6216e6d334781b1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.99248
predicted
DeepCCS 1.0 (2019)
[M+H]+193.42403
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.58519
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP-2.2Chemaxon
pKa (Strongest Acidic)3.68Chemaxon
pKa (Strongest Basic)8.17Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area108.33 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity101.62 m3·mol-1Chemaxon
Polarizability41.68 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon