Metabolite CVT-5029

Name
CVT-5029
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 443.544
Monoisotopic: 443.242021175
Chemical Formula
C24H33N3O5
InChI Key
MDSQYUPRRYARSV-UHFFFAOYSA-N
InChI
InChI=1S/C24H33N3O5/c1-17-5-4-6-18(2)24(17)25-23(30)15-27-11-9-26(10-12-27)14-20(29)16-32-21-8-7-19(28)13-22(21)31-3/h4-8,13,20,28-29H,9-12,14-16H2,1-3H3,(H,25,30)
IUPAC Name
N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(4-hydroxy-2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
SMILES
COC1=CC(O)=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-0209600000-a61c67ced818627d0b8c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-0926200000-8ed6f3e1271471b090dc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0359100000-a0f116b71cfe91ea21ba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0911000000-cb8abc18393e9b40a4a5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02u3-0681900000-df099898eb6ed087c061
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000m-1963300000-383689c44ab51f3ae93a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.04407
predicted
DeepCCS 1.0 (2019)
[M+H]+202.40205
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.21901
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.351 mg/mLALOGPS
logP1.76ALOGPS
logP2.53Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.92Chemaxon
pKa (Strongest Basic)6.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.5 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity125.44 m3·mol-1Chemaxon
Polarizability48.66 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon