Metabolite Arbidol M18 metabolite

Name

Arbidol M18 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 653.54
Monoisotopic: 652.109015

Chemical Formula

C₂₈H₃₃BrN₂O₉S

InChI Key

YWNDZUQXXCRSIJ-ZIWOYPDPSA-N

InChI

InChI=1S/C28H33BrN2O9S/c1-5-38-27(37)20-18(13-41-14-9-7-6-8-10-14)31(4)17-11-16(29)24(15(19(17)20)12-30(2)3)39-28-23(34)21(32)22(33)25(40-28)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-({6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-1-methyl-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

CCOC(=O)C1=C(CSC2=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 M18 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kte-0003978000-464b1cb4c148d513ad80
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fr7-0102974000-f579100774be70ca7648
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f9l-0100379000-1411e0eb00117fdf03c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0400893000-70dbef0290aea4f68cd3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05r0-1203490000-11336263c872f5358437
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-3902081000-ae564751a45b101fcb48

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	232.47159	predicted	DeepCCS 1.0 (2019)
[M+H]+	234.29648	predicted	DeepCCS 1.0 (2019)
[M+Na]+	239.9023	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0428 mg/mL	ALOGPS
logP	3.04	ALOGPS
logP	0.4	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.35	Chemaxon
pKa (Strongest Basic)	8.02	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	150.92 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	156.43 m³·mol^-1	Chemaxon
Polarizability	63.5 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 M18 metabolite

Structure for Arbidol M18 metabolite

Collision Cross Sections (CCS)