Metabolite Flupentixol glucuronide

Name

Flupentixol glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 610.65
Monoisotopic: 610.196057074

Chemical Formula

C₂₉H₃₃F₃N₂O₇S

InChI Key

IAVSXNRUESSFQO-ODLIZOIZSA-N

InChI

InChI=1S/C29H33F3N2O7S/c30-29(31,32)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)42-22)5-3-9-33-10-12-34(13-11-33)14-15-40-28(39)26-24(36)23(35)25(37)27(38)41-26/h1-2,4-8,16,23-27,35-38H,3,9-15H2/b18-5-/t23-,24-,25+,26?,27?/m1/s1

IUPAC Name

2-(4-{3-[(9Z)-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethyl (3R,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

SMILES

[H]\C(CCN1CCN(CCOC(=O)C2OC(O)[C@@H](O)[C@H](O)[C@H]2O)CC1)=C1/C2=CC=CC=C2SC2=C1C=C(C=C2)C(F)(F)F

Reactions

Flupentixol

Flupentixol glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0300079000-451c95c40b19ba8d011f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xr-0021679000-0c90ce484085f0907e91
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0001910000-2a418be7ac3a416bab6a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ar4-3900162000-84c1112a6d023f1c6531
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0014931000-102d07b118d76821be6e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052o-3903442000-def67f5a6d2f043c516a

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	226.03816	predicted	DeepCCS 1.0 (2019)
[M+H]+	227.86305	predicted	DeepCCS 1.0 (2019)
[M+Na]+	233.46887	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
logP	2.55	Chemaxon
pKa (Strongest Acidic)	11.28	Chemaxon
pKa (Strongest Basic)	7.82	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	122.93 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	160.47 m³·mol^-1	Chemaxon
Polarizability	60.84 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 Flupentixol glucuronide

Structure for Flupentixol glucuronide

Collision Cross Sections (CCS)