Metabolite Meclizine metabolite M1

Name

Meclizine metabolite M1

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

ZNSNTPFKXLHCFV-UHFFFAOYSA-N

InChI

InChI=1S/C25H27ClN2O/c1-19-3-2-4-20(17-19)18-27-13-15-28(16-14-27)25(21-5-9-23(26)10-6-21)22-7-11-24(29)12-8-22/h2-12,17,25,29H,13-16,18H2,1H3

IUPAC Name

4-[(4-chlorophenyl)({4-[(3-methylphenyl)methyl]piperazin-1-yl})methyl]phenol

SMILES

CC1=CC(CN2CCN(CC2)C(C2=CC=C(O)C=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-0000900000-1e0d43348f7e2893fc0e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1000900000-71845fd90b387a3dc194
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0010900000-511f01a18c74ecd1fa61
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3201900000-e58cf6e739e05e5e2754
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-067i-2931000000-444915643cb8c6e6342f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9311000000-bf2d29b4d436abb42677

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.71568	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.07367	predicted	DeepCCS 1.0 (2019)
[M+Na]+	205.50334	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties