Metabolite Genz-258162

Name
Genz-258162
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
XOTVZRJVABTCIK-AUSIDOKSSA-N
InChI
InChI=1S/C23H34N2O5/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/h9-10,15,19,23,28H,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]-7-oxooctanamide
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/MSsplash10-0uxr-0000900000-f6b0baed4569fe4b3bcf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009800000-63f6490492a675ba6f5f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gx0-4269500000-64419795d8fb1cf0648a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0019100000-d337d0e10f7990ac0842
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-9413100000-45ca5858ba45c980dd9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-7398200000-428c265e5ed17f4e9432
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-206.15698
predicted
DeepCCS 1.0 (2019)
[M+H]+208.84673
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.24571
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP1.77Chemaxon
pKa (Strongest Acidic)13.44Chemaxon
pKa (Strongest Basic)8.17Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area88.1 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity114.37 m3·mol-1Chemaxon
Polarizability46.88 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon