Metabolite Levocetirizine Taurine Conjugated Metabolite (M8)

Name

Levocetirizine Taurine Conjugated Metabolite (M8)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

32M769OW96

CAS number

Not Available

Weight

Average: 496.02
Monoisotopic: 495.15947

Chemical Formula

C₂₃H₃₀ClN₃O₅S

InChI Key

AMEISBSESQNSRD-HSZRJFAPSA-N

InChI

InChI=1S/C23H30ClN3O5S/c24-21-8-6-20(7-9-21)23(19-4-2-1-3-5-19)27-13-11-26(12-14-27)15-16-32-18-22(28)25-10-17-33(29,30)31/h1-9,23H,10-18H2,(H,25,28)(H,29,30,31)/t23-/m1/s1

IUPAC Name

2-[2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetamido]ethane-1-sulfonic acid

SMILES

OS(=O)(=O)CCNC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1

Reactions

Levocetirizine

Levocetirizine Taurine Conjugated Metabolite (M8)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0011900000-6d87934d62644a8692c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1000900000-b3a3e117596baac134e4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-9316600000-e04ef1a9c7d188cad9ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0096400000-19f798be3c15a91a3377
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-1292100000-0c8d8e3226ba4b338a01
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9121100000-65ed49a3101c6a2968e4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.86557	predicted	DeepCCS 1.0 (2019)
[M+H]+	211.26114	predicted	DeepCCS 1.0 (2019)
[M+Na]+	217.35513	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52084279

Predicted Properties

Property	Value	Source
logP	0.54	Chemaxon
pKa (Strongest Acidic)	-1.1	Chemaxon
pKa (Strongest Basic)	7.22	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	99.18 Å²	Chemaxon
Rotatable Bond Count	11	Chemaxon
Refractivity	128.27 m³·mol^-1	Chemaxon
Polarizability	51.75 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Levocetirizine Taurine Conjugated Metabolite (M8)

Structure for Levocetirizine Taurine Conjugated Metabolite (M8)

Collision Cross Sections (CCS)