Metabolite Arbidol M6-1 metabolite

Name

Arbidol M6-1 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

K7Z9APJ3SC

CAS number

Not Available

Weight

Average: 493.42
Monoisotopic: 492.071841

Chemical Formula

C₂₂H₂₅BrN₂O₄S

InChI Key

CTIGWEMWZSPYAS-UHFFFAOYSA-N

InChI

InChI=1S/C22H25BrN2O4S/c1-5-29-22(27)20-18(13-30(28)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-[(benzenesulfinyl)methyl]-6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-1H-indole-3-carboxylate

SMILES

CCOC(=O)C1=C(CS(=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	splash10-0007-0002900000-4665a562789e613ec485
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2907400000-09dd2b9ca8f3a362d4ab
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f97-0302900000-4c83ac0ecc3fd066e926
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-0609000000-4bed3b258c2ea00ae526
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-8769200000-8e581d2f8d9aaebebb4a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01tc-7849300000-444326143ce549f346ee

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.02359	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.3816	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.47473	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties