Metabolite Arbidol M20 metabolite

Name

Arbidol M20 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 669.54
Monoisotopic: 668.103929

Chemical Formula

C₂₈H₃₃BrN₂O₁₀S

InChI Key

ATSISXSICYWGDV-ZDHOKTOMSA-N

InChI

InChI=1S/C28H33BrN2O10S/c1-5-39-27(37)20-18(13-42(38)14-9-7-6-8-10-14)31(4)17-11-16(29)24(15(19(17)20)12-30(2)3)40-28-23(34)21(32)22(33)25(41-28)26(35)36/h6-11,21-23,25,28,32-34H,5,12-13H2,1-4H3,(H,35,36)/t21-,22-,23+,25-,28?,42?/m0/s1

IUPAC Name

(2S,3S,4S,5R)-6-({2-[(benzenesulfinyl)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)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 M6-1 metabolite
- Arbidol M6-1 metabolite
  
  Arbidol M20 metabolite
- Arbidol M6-1 metabolite
  
  Arbidol M14-1 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01bc-0000429000-7a9af88927c2f4c64c1f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-0902533000-4f8ecd5ed60b99e37d73
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0100249000-65b4fa5c434fc0ddb691
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0300971000-d7c7c90a2efa4600516c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00pi-1602194000-ce12156d379d0e00deb5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-4504791000-67b91b61e24520f264b6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	236.88176	predicted	DeepCCS 1.0 (2019)
[M+H]+	238.70665	predicted	DeepCCS 1.0 (2019)
[M+Na]+	244.31248	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.277 mg/mL	ALOGPS
logP	2.14	ALOGPS
logP	-1.1	Chemaxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.35	Chemaxon
pKa (Strongest Basic)	7.92	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	167.99 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	157.91 m³·mol^-1	Chemaxon
Polarizability	64.34 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 M20 metabolite

Structure for Arbidol M20 metabolite

Collision Cross Sections (CCS)