Metabolite CVT-2551

Name
CVT-2551
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
ZV6358217Q
CAS number
Not Available
Weight
Average: 443.544
Monoisotopic: 443.242021175
Chemical Formula
C24H33N3O5
InChI Key
OMMZXYCXHPSQGB-UHFFFAOYSA-N
InChI
InChI=1S/C24H33N3O5/c1-18-6-5-7-19(16-28)24(18)25-23(30)15-27-12-10-26(11-13-27)14-20(29)17-32-22-9-4-3-8-21(22)31-2/h3-9,20,28-29H,10-17H2,1-2H3,(H,25,30)
IUPAC Name
2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}-N-[2-(hydroxymethyl)-6-methylphenyl]acetamide
SMILES
COC1=CC=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2CO)CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0129800000-a67ef9922452f7695348
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0frl-0239200000-fb5c9494461b362075cd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0039000000-ae9bb4ecb80065b87ceb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0925100000-f544cc1baf95168f1bae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-1004-0197400000-1c445996f2b2cc32a440
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0396300000-c23ba94507fea2764793
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.95253
predicted
DeepCCS 1.0 (2019)
[M+H]+197.31052
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.27496
predicted
DeepCCS 1.0 (2019)
ChemSpider
52083958
Predicted Properties
PropertyValueSource
Water Solubility0.552 mg/mLALOGPS
logP1.62ALOGPS
logP1.55Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)13.04Chemaxon
pKa (Strongest Basic)6.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.5 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity125.24 m3·mol-1Chemaxon
Polarizability48.11 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon