Metabolite Arbidol M6-2 metabolite

Name

Arbidol M6-2 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 493.42
Monoisotopic: 492.071841

Chemical Formula

C₂₂H₂₅BrN₂O₄S

InChI Key

GOCIAGPTIMLMDW-UHFFFAOYSA-N

InChI

InChI=1S/C22H25BrN2O4S/c1-5-29-22(28)20-18(12-30-14-8-6-13(26)7-9-14)25(4)17-10-16(23)21(27)15(19(17)20)11-24(2)3/h6-10,26-27H,5,11-12H2,1-4H3

IUPAC Name

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-{[(4-hydroxyphenyl)sulfanyl]methyl}-1-methyl-1H-indole-3-carboxylate

SMILES

CCOC(=O)C1=C(CSC2=CC=C(O)C=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	splash10-014i-0009400000-28dfd92ce7f3ed33711e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-016u-1209400000-ab2f39a06957f082bd77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6y-0202900000-a3f45af96433efdc3519
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-1409200000-1db5143910a182724a92
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bvm-3389300000-a8a518feab91c847db12
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1139200000-5187821c3afcfb4ec778

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.84657	predicted	DeepCCS 1.0 (2019)
[M+H]+	200.20457	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.29771	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties