Metabolite 2-hydroxymethylolanzapine

Name

2-hydroxymethylolanzapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

SZB3TH928Y

CAS number

Not Available

Weight

Average: 328.432
Monoisotopic: 328.135781972

Chemical Formula

C₁₇H₂₀N₄OS

InChI Key

FPDIERBPQFAFSI-UHFFFAOYSA-N

InChI

InChI=1S/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3

IUPAC Name

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

SMILES

CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(CO)S2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05bb-9184000000-4e40bc5dc4de68575720
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-bf3515c148f1c45616ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-e8634a0b7c5616bd5583
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0019000000-1248386b17563d974d83
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0094000000-1adedab42bb1840a03c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08mi-1290000000-3d5c0f56b33e013a7315
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00fr-0092000000-57d29202d7578bd3fd62

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.7753939	predicted	DarkChem Lite v0.1.0
[M-H]-	170.29413	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.7770939	predicted	DarkChem Lite v0.1.0
[M+H]+	172.65213	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.4613939	predicted	DarkChem Lite v0.1.0
[M+Na]+	178.74529	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties