Metabolite CVT-3388

Name
CVT-3388
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
QILIKUPMTUWEIT-UHFFFAOYSA-N
InChI
InChI=1S/C24H33N3O5/c1-17-8-9-20(29)18(2)24(17)25-23(30)15-27-12-10-26(11-13-27)14-19(28)16-32-22-7-5-4-6-21(22)31-3/h4-9,19,28-29H,10-16H2,1-3H3,(H,25,30)
IUPAC Name
N-(3-hydroxy-2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide
SMILES
COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC(O)=C2C)CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fu-0209400000-72d0bbbb9ff584282b00
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ri-0519100000-9b280e058d3635150b98
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0349000000-dffdba9b81d66c53d206
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0906100000-4be2333cd861489572b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0297-0597600000-8429f7092f08d7730e30
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-1975200000-8fd16e831f46e2706aa5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.09097
predicted
DeepCCS 1.0 (2019)
[M+H]+200.44897
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.91899
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.38 mg/mLALOGPS
logP1.81ALOGPS
logP2.53Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)10.04Chemaxon
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
Polarizability48.01 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon