Metabolite N-(2-hydroxymethyl-3-chlorophenyl)-4-hydroxy-anthranilic acid

Name
N-(2-hydroxymethyl-3-chlorophenyl)-4-hydroxy-anthranilic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 425.82
Monoisotopic: 425.0877443
Chemical Formula
C19H20ClNO8
InChI Key
OOVYSCQONSIPLM-UHFFFAOYSA-N
InChI
InChI=1S/C19H20ClNO8/c20-11-5-3-7-13(10(11)8-22)21-12-6-2-1-4-9(12)17(26)28-19-16(25)14(23)15(24)18(27)29-19/h1-7,14-16,18-19,21-25,27H,8H2
IUPAC Name
3,4,5,6-tetrahydroxyoxan-2-yl 2-{[3-chloro-2-(hydroxymethyl)phenyl]amino}benzoate
SMILES
OCC1=C(Cl)C=CC=C1NC1=CC=CC=C1C(=O)OC1OC(O)C(O)C(O)C1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0091300000-58bb17e57ce921000cb9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1690000000-6bde36a6557ea8f98321
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-0490000000-605c50976c63a2580712
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03kc-0490000000-b185415da7bc52cf4edc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9111000000-ec51743d71479df1fa9a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-03b07cf5f4e1506d5b14
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.44922
predicted
DeepCCS 1.0 (2019)
[M-H]-184.44922
predicted
DeepCCS 1.0 (2019)
[M-H]-184.44922
predicted
DeepCCS 1.0 (2019)
[M-H]-184.44922
predicted
DeepCCS 1.0 (2019)
[M-H]-184.44922
predicted
DeepCCS 1.0 (2019)
[M-H]-184.44922
predicted
DeepCCS 1.0 (2019)
[M-H]-184.44922
predicted
DeepCCS 1.0 (2019)
[M-H]-184.44922
predicted
DeepCCS 1.0 (2019)
[M+H]+186.8072
predicted
DeepCCS 1.0 (2019)
[M+H]+186.8072
predicted
DeepCCS 1.0 (2019)
[M+H]+186.8072
predicted
DeepCCS 1.0 (2019)
[M+H]+186.8072
predicted
DeepCCS 1.0 (2019)
[M+H]+186.8072
predicted
DeepCCS 1.0 (2019)
[M+H]+186.8072
predicted
DeepCCS 1.0 (2019)
[M+H]+186.8072
predicted
DeepCCS 1.0 (2019)
[M+H]+186.8072
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.9014
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.9014
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.9014
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.9014
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.9014
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.9014
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.9014
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.9014
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.68 mg/mLALOGPS
logP1.31ALOGPS
logP2.41Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)11.22Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area148.71 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity100.92 m3·mol-1Chemaxon
Polarizability41.07 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon