Metabolite N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 3

Name
N-(2-methyl-3-chloro-5-hydroxyphenyl)-anthranilic acid form 3
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 571.96
Monoisotopic: 571.1456531
Chemical Formula
C25H30ClNO12
InChI Key
ZNAKQHOIMXRGQE-UHFFFAOYSA-N
InChI
InChI=1S/C25H30ClNO12/c1-9-12(26)6-10(37-25-22(34)20(32)21(33)24(36)39-25)7-14(9)27-13-5-3-2-4-11(13)23(35)38-16-8-15(28)17(29)19(31)18(16)30/h2-7,15-22,24-25,27-34,36H,8H2,1H3
IUPAC Name
2,3,4,5-tetrahydroxycyclohexyl 2-({3-chloro-2-methyl-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]phenyl}amino)benzoate
SMILES
CC1=C(Cl)C=C(OC2OC(O)C(O)C(O)C2O)C=C1NC1=CC=CC=C1C(=O)OC1CC(O)C(O)C(O)C1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zn9-0200490000-83f2eafb20f1fd7c8853
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0910630000-308f65e885765527999b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090520000-23307e1393af42adfa38
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0030910000-014506439213b30fc657
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-022a-4700960000-52c7e40682f324939211
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-5471940000-a72ca677717ecd31852a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-209.28712
predicted
DeepCCS 1.0 (2019)
[M+H]+211.6827
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.59523
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.89 mg/mLALOGPS
logP0.8ALOGPS
logP0.96Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)11.2Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area218.63 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity132.02 m3·mol-1Chemaxon
Polarizability55.86 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon