Metabolite Propanoic acid-dronedarone

Name

Propanoic acid-dronedarone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

P7K8A6HQU5

CAS number

Not Available

Weight

Average: 459.51
Monoisotopic: 459.135173323

Chemical Formula

C₂₃H₂₅NO₇S

InChI Key

VPABLERXURTAFT-UHFFFAOYSA-N

InChI

InChI=1S/C23H25NO7S/c1-3-4-5-20-22(18-14-16(24-32(2,28)29)8-11-19(18)31-20)23(27)15-6-9-17(10-7-15)30-13-12-21(25)26/h6-11,14,24H,3-5,12-13H2,1-2H3,(H,25,26)

IUPAC Name

3-[4-(2-butyl-5-methanesulfonamido-1-benzofuran-3-carbonyl)phenoxy]propanoic acid

SMILES

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

Reactions

Dronedarone

N-debutyl-dronedarone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01vo-0000900000-276f13b96a98f6249be4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052r-0009000000-11e6d24f7b3bb1c25f28
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1002900000-8e04d3fcd77da96ca9b7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-802a7059c8a39243a43f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-8957200000-c36e7ce55ad16e621d49
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-1dff1fc82ecc6aa4fa01

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	202.75761	predicted	DeepCCS 1.0 (2019)
[M+H]+	205.15318	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.0657	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0118 mg/mL	ALOGPS
logP	4.08	ALOGPS
logP	3.13	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.49	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	122.91 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	118.28 m³·mol^-1	Chemaxon
Polarizability	48.91 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Propanoic acid-dronedarone

Structure for Propanoic acid-dronedarone

Collision Cross Sections (CCS)