Metabolite Arbidol M21 metabolite

Name
Arbidol M21 metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 671.51
Monoisotopic: 670.083194
Chemical Formula
C27H31BrN2O11S
InChI Key
QTAWPHMXQVYOJG-FLYGTJDFSA-N
InChI
InChI=1S/C27H31BrN2O11S/c1-4-39-26(36)19-17(12-42(37,38)13-8-6-5-7-9-13)30(3)16-10-15(28)23(14(11-29-2)18(16)19)40-27-22(33)20(31)21(32)24(41-27)25(34)35/h5-10,20-22,24,27,29,31-33H,4,11-12H2,1-3H3,(H,34,35)/t20-,21-,22+,24-,27?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-({2-[(benzenesulfonyl)methyl]-6-bromo-3-(ethoxycarbonyl)-1-methyl-4-[(methylamino)methyl]-1H-indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CCOC(=O)C1=C(CS(=O)(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(CNC)=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ba-0000729000-844dd42c3b1e1fe1bb4a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0000439000-46896546dc448aab3a50
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w90-0000259000-08bff6ca3f296b7fa162
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003u-1300195000-7eb72ead6ef5acf385f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00c0-0400293000-8629099edb534f92d7e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-1102971000-0082bc0ed1b7654b6661
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-231.49646
predicted
DeepCCS 1.0 (2019)
[M+H]+233.32135
predicted
DeepCCS 1.0 (2019)
[M+Na]+238.92717
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.157 mg/mLALOGPS
logP0.97ALOGPS
logP-1.1Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.38Chemaxon
pKa (Strongest Basic)8.73Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area193.85 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity151.68 m3·mol-1Chemaxon
Polarizability62.95 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon