Metabolite M8 (N-desmethyl selumetinib)

Name

M8 (N-desmethyl selumetinib)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

9DUG71QQM6

CAS number

Not Available

Weight

Average: 443.66
Monoisotopic: 441.984359

Chemical Formula

C₁₆H₁₃BrClFN₄O₃

InChI Key

UBEOBEUUUKHITB-UHFFFAOYSA-N

InChI

InChI=1S/C16H13BrClFN4O3/c17-8-1-2-11(10(18)5-8)22-14-9(16(25)23-26-4-3-24)6-12-15(13(14)19)21-7-20-12/h1-2,5-7,22,24H,3-4H2,(H,20,21)(H,23,25)

IUPAC Name

5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1H-1,3-benzodiazole-6-carboxamide

SMILES

OCCONC(=O)C1=C(NC2=C(Cl)C=C(Br)C=C2)C(F)=C2N=CNC2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kf-0004900000-0475b8a9be3c20fb4c34
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0009300000-e50a650478f28b6fecd4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-1009500000-1e8341581807c5c9c5ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05rd-0329100000-416dd555a0ba4b01334e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03fu-3009100000-82dc92b9a9f07ef132cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-a899c079184aaa4c0c28

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	184.48488	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.17027	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.42732	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties