Metabolite 4'-N-desmethylolanzapine

Name

4'-N-desmethylolanzapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C1053I7P65

CAS number

Not Available

Weight

Average: 298.406
Monoisotopic: 298.125217286

Chemical Formula

C₁₆H₁₈N₄S

InChI Key

FHPIXVHJEIZKJW-UHFFFAOYSA-N

InChI

InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3

IUPAC Name

5-methyl-8-(piperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaene

SMILES

CC1=CC2=C(NC3=CC=CC=C3N=C2N2CCNCC2)S1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001c-9080000000-faa8849c72b6d869bd37
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-d3e8adad0ca62549879a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-7ce3ef6eb4591a5aa3e2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-e9d2c721c1efd2191957
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0rk9-0090000000-ba4eec88f25ff7337b8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-4a9f9dfb2ec1d6142a34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03gi-0190000000-785d0e2fcff67177217b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.0036635	predicted	DarkChem Lite v0.1.0
[M-H]-	163.01945	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.4006635	predicted	DarkChem Lite v0.1.0
[M+H]+	165.37746	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.7012635	predicted	DarkChem Lite v0.1.0
[M+Na]+	171.47058	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties