Metabolite Levamlodipine M10 metabolite

Name
Levamlodipine M10 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 407.85
Monoisotopic: 407.1135651
Chemical Formula
C20H22ClNO6
InChI Key
GENKLQVQPHBQHA-UHFFFAOYSA-N
InChI
InChI=1S/C20H22ClNO6/c1-4-28-20(25)18-15(11-27-10-9-23)22-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,23H,4,9-11H2,1-3H3
IUPAC Name
3-ethyl 5-methyl 4-(2-chlorophenyl)-2-[(2-hydroxyethoxy)methyl]-6-methylpyridine-3,5-dicarboxylate
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2Cl)C(C(=O)OC)=C(C)N=C1COCCO
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0009000000-10ca02ff90fe0625185f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0rl0-2009200000-dc18b34e285b0c29e028
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-3009000000-37934f7a5e5099cf098b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gba-0009000000-091ed677a687b12d8070
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gbl-0039000000-344fe7bf29b4845cb747
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9038000000-1820d1db9d7558abb1b2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-189.67581
predicted
DeepCCS 1.0 (2019)
[M+H]+192.29916
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.46036
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0363 mg/mLALOGPS
logP3.02ALOGPS
logP2.77Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)2.82Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area94.95 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity104.57 m3·mol-1Chemaxon
Polarizability41.5 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon