Metabolite Arbidol M5 metabolite

Name

Arbidol M5 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 479.39
Monoisotopic: 478.056191

Chemical Formula

C₂₁H₂₃BrN₂O₄S

InChI Key

UHHZNYUKNUKOPZ-UHFFFAOYSA-N

InChI

InChI=1S/C21H23BrN2O4S/c1-4-28-21(26)19-17(12-29(27)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-[(benzenesulfinyl)methyl]-6-bromo-5-hydroxy-1-methyl-4-[(methylamino)methyl]-1H-indole-3-carboxylate

SMILES

CCOC(=O)C1=C(CS(=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	splash10-0fc0-0000900000-b8473b2e2a6be01ee868
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0104900000-f4d7921c6ede9274b7ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1209400000-f223420e1a70014ee9ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-2829500000-621869c34d6fdc6f29ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0109000000-18c0d9cc72d21cfbc7e6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-4496000000-ef098cd4f1e938b6b18f

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.36185	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.71983	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.89024	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties