Metabolite Ivosidenib M39 metabolite

Name
Ivosidenib M39 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 280.68
Monoisotopic: 280.0414834
Chemical Formula
C13H10ClFN2O2
InChI Key
MESQVSSGOPEMKH-LBPRGKRZSA-N
InChI
InChI=1S/C13H10ClFN2O2/c14-11-4-2-1-3-10(11)12(13(18)19)17-9-5-8(15)6-16-7-9/h1-7,12,17H,(H,18,19)/t12-/m0/s1
IUPAC Name
(2S)-2-(2-chlorophenyl)-2-[(5-fluoropyridin-3-yl)amino]acetic acid
SMILES
[H][C@@](NC1=CC(F)=CN=C1)(C(O)=O)C1=C(Cl)C=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-3f9b84bf4f53de2ec2c4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mk-0980000000-78cf49245aeccccda3c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-83d86fef43613a9d2d23
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0040-5490000000-8183cc3a124ce931394d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00os-0940000000-4096abae539e07b05e2d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053u-9140000000-4d88efc04d38c872f4a4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.38234
predicted
DeepCCS 1.0 (2019)
[M+H]+159.74045
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.32292
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP2.18Chemaxon
pKa (Strongest Acidic)3.41Chemaxon
pKa (Strongest Basic)2.18Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area62.22 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity69.56 m3·mol-1Chemaxon
Polarizability25.52 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon