Metabolite Ezetimibe glucuronide

Name

Ezetimibe glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

V7FA38E13K

CAS number

Not Available

Weight

Average: 585.557
Monoisotopic: 585.181037844

Chemical Formula

C₃₀H₂₉F₂NO₉

InChI Key

UOFYCFMTERCNEW-XFIIIGTQSA-N

InChI

InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30?/m1/s1

IUPAC Name

(2S,3S,4S,5R)-6-{4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1)C1=CC=C(F)C=C1

Reactions

Ezetimibe

Ezetimibe glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0300090000-7caba9a4d85c1322c953
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02u9-2104290000-775aaa6096ed03604630
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0i00-0200490000-0a03e601fb7ebfa94cca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-067u-5302950000-2597c27442bdc01ac4f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1303930000-168c1d07bab952662bf6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-7457940000-8d23e226be4541fe7e9c

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	231.08069	predicted	DeepCCS 1.0 (2019)
[M+H]+	232.82187	predicted	DeepCCS 1.0 (2019)
[M+Na]+	239.02217	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0847 mg/mL	ALOGPS
logP	2.48	ALOGPS
logP	2.61	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.23	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	156.99 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	140.87 m³·mol^-1	Chemaxon
Polarizability	57.11 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Ezetimibe glucuronide

Structure for Ezetimibe glucuronide

Collision Cross Sections (CCS)