Metabolite Arbidol M7 metabolite

Name

Arbidol M7 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 495.39
Monoisotopic: 494.051106

Chemical Formula

C₂₁H₂₃BrN₂O₅S

InChI Key

MYRIYVSIMQRNCK-UHFFFAOYSA-N

InChI

InChI=1S/C21H23BrN2O5S/c1-4-29-21(26)19-17(12-30(27,28)13-8-6-5-7-9-13)24(3)16-10-15(22)20(25)14(11-23-2)18(16)19/h5-10,23,25H,4,11-12H2,1-3H3

IUPAC Name

ethyl 2-[(benzenesulfonyl)methyl]-6-bromo-5-hydroxy-1-methyl-4-[(methylamino)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(CNC)=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0002900000-31253496bc981dda2556
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-1000900000-33bfa0e3d50d392085da
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0292-0003900000-c544a7dd4ec8b950e593
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kf-2503900000-51ef780354e48d413fd3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ap0-1415900000-0b73382de06a44281a82
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-4256900000-635f063fa9a43a6031e3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.61766	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.01323	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.92577	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties