Metabolite Meclizine metabolite M2

Name

Meclizine metabolite M2

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 406.95
Monoisotopic: 406.1811912

Chemical Formula

C₂₅H₂₇ClN₂O

InChI Key

SNLKSZHRCNHRFU-UHFFFAOYSA-N

InChI

InChI=1S/C25H27ClN2O/c26-24-11-9-23(10-12-24)25(22-7-2-1-3-8-22)28-15-13-27(14-16-28)18-20-5-4-6-21(17-20)19-29/h1-12,17,25,29H,13-16,18-19H2

IUPAC Name

[3-({4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol

SMILES

OCC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-72b84081874d802177d9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0019300000-9b7c497322198ed9b17e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0002900000-e1899d484faf43faf2f2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zfr-3591200000-7e7fe5561dc7757b5ddf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a5i-5129800000-11ac30d98f31489c11eb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9331100000-a4b7c0c5f6d598213ee2

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	194.15138	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.5094	predicted	DeepCCS 1.0 (2019)
[M+Na]+	203.00243	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties