Metabolite Arbidol M8 metabolite

Name

Arbidol M8 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 509.42
Monoisotopic: 508.066756

Chemical Formula

C₂₂H₂₅BrN₂O₅S

InChI Key

JFYQRVBFTIWYAP-UHFFFAOYSA-N

InChI

InChI=1S/C22H25BrN2O5S/c1-5-30-22(27)20-18(13-31(28,29)14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3

IUPAC Name

ethyl 2-[(benzenesulfonyl)methyl]-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-1H-indole-3-carboxylate

SMILES

CCOC(=O)C1=C(CS(=O)(=O)C2=CC=CC=C2)N(C)C2=CC(Br)=C(O)C(CN(C)C)=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-0003980000-0b5cf7662ac4229f0671
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-2001490000-b30fcf68efa52d3878fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0019310000-94d5f4b5493218f0edc2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-2902520000-f4b047677e03ee3fe782
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-1415910000-c678a3baa3f2e5e9ec45
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ou-3129500000-4569c1adc6b15c8dc9e7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	203.98761	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.38316	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.2957	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties