Metabolite Arbidol M13-1 metabolite

Name

Arbidol M13-1 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 561.382
Monoisotopic: 560.100558

Chemical Formula

C₂₂H₂₉BrN₂O₁₀

InChI Key

CZDWPMXXEJFQNI-YJWQPPLTSA-N

InChI

InChI=1S/C22H29BrN2O10/c1-5-33-21(32)14-12(8-26)25(4)11-6-10(23)18(9(13(11)14)7-24(2)3)34-22-17(29)15(27)16(28)19(35-22)20(30)31/h6,15-17,19,22,26-29H,5,7-8H2,1-4H3,(H,30,31)/t15-,16-,17+,19-,22?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-({6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-(hydroxymethyl)-1-methyl-1H-indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCOC(=O)C1=C(CO)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 M1 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0004790000-e6fa1ebf0e2648a512e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000490000-b2df355f5233ccda81c2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0295-0003890000-6180b83ac20efb2f1fd1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0avj-2000940000-ed1b380adf8b47b2de90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-0103920000-e433d387c39166ce77d2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0q2a-0004900000-b038697f8b89e25c16e9

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	218.02342	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.84831	predicted	DeepCCS 1.0 (2019)
[M+Na]+	225.5893	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.17 mg/mL	ALOGPS
logP	0.36	ALOGPS
logP	-2.5	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.34	Chemaxon
pKa (Strongest Basic)	8.01	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	171.15 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	125.67 m³·mol^-1	Chemaxon
Polarizability	52.19 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Arbidol M13-1 metabolite

Structure for Arbidol M13-1 metabolite

Collision Cross Sections (CCS)