Metabolite Arbidol M1 metabolite

Name

Arbidol M1 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 385.258
Monoisotopic: 384.06847

Chemical Formula

C₁₆H₂₁BrN₂O₄

InChI Key

MBSIGBGFHQRHLC-UHFFFAOYSA-N

InChI

InChI=1S/C16H21BrN2O4/c1-5-23-16(22)14-12(8-20)19(4)11-6-10(17)15(21)9(13(11)14)7-18(2)3/h6,20-21H,5,7-8H2,1-4H3

IUPAC Name

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

SMILES

CCOC(=O)C1=C(CO)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	splash10-00y0-0009000000-91f9257a46967cb7846c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0040-1019000000-fc296d3d8bf07b112404
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001r-0049000000-ccb45437bc3e4c0239d0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0019000000-4d73630cd84c41fd43bd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kbe-1092000000-69a9810839fdce7afe56
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06ss-0193000000-02441bb02edf8d84a458

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.64378	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.00179	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.00734	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties