Metabolite Levocetirizine O-dealkylated Metabolite (M6)

Name

Levocetirizine O-dealkylated Metabolite (M6)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

RT6G4G3S0L

CAS number

Not Available

Weight

Average: 344.84
Monoisotopic: 344.1291556

Chemical Formula

C₁₉H₂₁ClN₂O₂

InChI Key

NBQBQRKLQXVPIS-LJQANCHMSA-N

InChI

InChI=1S/C19H21ClN2O2/c20-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)22-12-10-21(11-13-22)14-18(23)24/h1-9,19H,10-14H2,(H,23,24)/t19-/m1/s1

IUPAC Name

2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}acetic acid

SMILES

OC(=O)CN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0059000000-622ed0b65158d2dd89a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1009000000-15a5b5436ed1d590c5b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-10b5222e60f72eadfd13
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000w-2095000000-e14cbc887650a65cbc72
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6x-3790000000-e70d67602a149f12629c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9360000000-f2681e8923a2255a37f2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.50227	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.86026	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.7676	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties