Metabolite SCH 488128

Name

SCH 488128

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

E575Y24YTQ

CAS number

Not Available

Weight

Average: 585.557
Monoisotopic: 585.181037844

Chemical Formula

C₃₀H₂₉F₂NO₉

InChI Key

MPXLJVWGRVISEQ-FYYOBYOJSA-N

InChI

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

IUPAC Name

(2R,3R,4R,5S)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

SMILES

O[C@H]1[C@H](O)C(O[C@@H](CC[C@@H]2[C@H](N(C2=O)C2=CC=C(F)C=C2)C2=CC=C(O)C=C2)C2=CC=C(F)C=C2)O[C@H]([C@@H]1O)C(O)=O

Reactions

Ezetimibe

SCH 488128

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0232290000-9a903b849a53eb42e374
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0001190000-1e34422c4376c9c889a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0329370000-86f0488018b954bbb6fa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-4900450000-91f7cf387471e90ee7b8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gvn-1109830000-f777759b6a6935203fea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-059l-5914510000-c4e4fdeffd55ae05ddf6

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	231.08003	predicted	DeepCCS 1.0 (2019)
[M+H]+	232.96815	predicted	DeepCCS 1.0 (2019)
[M+Na]+	239.13268	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.102 mg/mL	ALOGPS
logP	2.73	ALOGPS
logP	3.11	Chemaxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.36	Chemaxon
pKa (Strongest Basic)	-3.7	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	141.14 m³·mol^-1	Chemaxon
Polarizability	56.6 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 SCH 488128

Structure for SCH 488128

Collision Cross Sections (CCS)