Metabolite Arbidol M13-2 metabolite

Name

Arbidol M13-2 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

BHJXWLPEGRMZRN-CTNWFZKLSA-N

InChI

InChI=1S/C22H29BrN2O10/c1-5-33-21(32)14-12(8-34-22-18(29)16(27)17(28)19(35-22)20(30)31)25(4)11-6-10(23)15(26)9(13(11)14)7-24(2)3/h6,16-19,22,26-29H,5,7-8H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,22?/m0/s1

IUPAC Name

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

SMILES

CCOC(=O)C1=C(COC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)N(C)C2=CC(Br)=C(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	splash10-02ti-0007290000-8f75556ecc577e3236f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bt9-1003090000-c383a6bcaf0238192e2f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00y0-0009120000-e722d50a3656cb393848
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0600-0104970000-21883d0f645c2a9de6a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-074i-0149510000-e0be09869ed33eb13879
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1139510000-91eff37ea9922b511a8c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	212.83476	predicted	DeepCCS 1.0 (2019)
[M+H]+	214.65967	predicted	DeepCCS 1.0 (2019)
[M+Na]+	220.26572	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.18 mg/mL	ALOGPS
logP	1.13	ALOGPS
logP	-2	Chemaxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.86	Chemaxon
pKa (Strongest Basic)	9.86	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	171.15 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	125.94 m³·mol^-1	Chemaxon
Polarizability	52.08 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 M13-2 metabolite

Structure for Arbidol M13-2 metabolite

Collision Cross Sections (CCS)