Metabolite Arbidol M22 metabolite

Name

Arbidol M22 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 685.54
Monoisotopic: 684.098844

Chemical Formula

C₂₈H₃₃BrN₂O₁₁S

InChI Key

MDSIIORLAACRRS-ZIWOYPDPSA-N

InChI

InChI=1S/C28H33BrN2O11S/c1-5-40-27(37)20-18(13-43(38,39)14-9-7-6-8-10-14)31(4)17-11-16(29)24(15(19(17)20)12-30(2)3)41-28-23(34)21(32)22(33)25(42-28)26(35)36/h6-11,21-23,25,28,32-34H,5,12-13H2,1-4H3,(H,35,36)/t21-,22-,23+,25-,28?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-({2-[(benzenesulfonyl)methyl]-6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-1-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(CN(C)C)=C12

Reactions

Umifenovir

Arbidol M8 metabolite
- Arbidol M8 metabolite
  
  Arbidol M22 metabolite
- Arbidol M8 metabolite
  
  Arbidol M16 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0000379000-3f6547b5da54ff5c652a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0040-0100249000-4c3842f0a52d4d5bf341
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0000139000-01ff50db80580944ebd3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-0500298000-ce44564f649d54108e8a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0574-0300194000-9c4afc6f563b0bcef541
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-2102794000-5ebc2d70ba41967a16e5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	239.1946	predicted	DeepCCS 1.0 (2019)
[M+H]+	241.01947	predicted	DeepCCS 1.0 (2019)
[M+Na]+	246.7814	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.149 mg/mL	ALOGPS
logP	1.34	ALOGPS
logP	-0.98	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.34	Chemaxon
pKa (Strongest Basic)	7.82	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	185.06 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	156.97 m³·mol^-1	Chemaxon
Polarizability	64.64 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Arbidol M22 metabolite

Structure for Arbidol M22 metabolite

Collision Cross Sections (CCS)