Metabolite Phenol-dronedarone glucuronide

Name

Phenol-dronedarone glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 577.6
Monoisotopic: 577.161781996

Chemical Formula

C₂₇H₃₁NO₁₁S

InChI Key

BPCSNHIDIMQOAQ-BLEIAHMISA-N

InChI

InChI=1S/C27H31NO11S/c1-3-4-5-18-19(16-12-14(28-40(2,36)37)8-11-17(16)39-18)21(29)13-6-9-15(10-7-13)38-26-20(27(34)35)22(30)23(31)24(32)25(26)33/h6-12,20,22-26,28,30-33H,3-5H2,1-2H3,(H,34,35)/t20-,22-,23+,24-,25?,26?/m1/s1

IUPAC Name

(1R,4R,5S,6R)-2-[4-(2-butyl-5-methanesulfonamido-1-benzofuran-3-carbonyl)phenoxy]-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid

SMILES

CCCCC1=C(C(=O)C2=CC=C(OC3C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3C(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	splash10-01t9-0002090000-724b10af4869045e6701
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01u9-0203090000-e9d9bd3121d9d69d2fb2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01rl-2201490000-b630642b35e0a6b65b40
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01q0-1207190000-32034bdcca02df57e602
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0bt9-2102920000-98fce29c47d96a504732
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0550-4629360000-00d7a7a4b3e61f68646e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	230.32108	predicted	DeepCCS 1.0 (2019)
[M+H]+	232.14597	predicted	DeepCCS 1.0 (2019)
[M+Na]+	237.75179	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.128 mg/mL	ALOGPS
logP	1.95	ALOGPS
logP	0.45	Chemaxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.42	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	203.83 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	139.89 m³·mol^-1	Chemaxon
Polarizability	58.8 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Phenol-dronedarone glucuronide

Structure for Phenol-dronedarone glucuronide

Collision Cross Sections (CCS)