Metabolite Deaminated N,N′-didebutyl-dronedarone glucuronide

Name

Deaminated N,N′-didebutyl-dronedarone glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 635.68
Monoisotopic: 635.203646809

Chemical Formula

C₃₀H₃₇NO₁₂S

InChI Key

YWKZUNVOEDOOAC-PKIXBRBTSA-N

InChI

InChI=1S/C30H37NO12S/c1-3-4-6-21-22(19-15-17(31-44(2,39)40)9-12-20(19)43-21)24(32)16-7-10-18(11-8-16)41-13-5-14-42-29-23(30(37)38)25(33)26(34)27(35)28(29)36/h7-12,15,23,25-29,31,33-36H,3-6,13-14H2,1-2H3,(H,37,38)/t23-,25-,26+,27-,28?,29?/m1/s1

IUPAC Name

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

SMILES

CCCCC1=C(C(=O)C2=CC=C(OCCCOC3C(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	splash10-00ks-0000509000-0d5aef4401e05a6c2027
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001u-0402098000-1649bf49feb36335a8bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-3214498000-68221533446ed79e8f56
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-0300091000-3b1cd4ffd60519d50412
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03g1-0724592000-ea84165d61be2d143a50
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0bti-5393163000-8c27d11b91e93e3b610e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	247.09242	predicted	DeepCCS 1.0 (2019)
[M+H]+	248.91733	predicted	DeepCCS 1.0 (2019)
[M+Na]+	254.55261	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0965 mg/mL	ALOGPS
logP	2.35	ALOGPS
logP	0.47	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.66	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	213.06 Å²	Chemaxon
Rotatable Bond Count	13	Chemaxon
Refractivity	155.8 m³·mol^-1	Chemaxon
Polarizability	66.03 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 Deaminated N,N′-didebutyl-dronedarone glucuronide

Structure for Deaminated N,N′-didebutyl-dronedarone glucuronide

Collision Cross Sections (CCS)