Metabolite Phenol-dronedarone

Name

Phenol-dronedarone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 387.45
Monoisotopic: 387.114043954

Chemical Formula

C₂₀H₂₁NO₅S

InChI Key

WKFHEWCOYQNAQR-UHFFFAOYSA-N

InChI

InChI=1S/C20H21NO5S/c1-3-4-5-18-19(20(23)13-6-9-15(22)10-7-13)16-12-14(21-27(2,24)25)8-11-17(16)26-18/h6-12,21-22H,3-5H2,1-2H3

IUPAC Name

N-[2-butyl-3-(4-hydroxybenzoyl)-1-benzofuran-5-yl]methanesulfonamide

SMILES

CCCCC1=C(C(=O)C2=CC=C(O)C=C2)C2=C(O1)C=CC(NS(C)(=O)=O)=C2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-0b1d8f49dfef1c3c2b1a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-10cc53c20ca105abea20
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1019000000-9fa86022b4018a30737f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019000000-1cff1b86575f462b8d61
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-2924000000-fcf140340358f5a18acc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-4149000000-a9f3685487bb5624e3d5

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.14488	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.50288	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.68541	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties