Metabolite 8-hydroxymirtazapine

Name

8-hydroxymirtazapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

LZE1T7L9SL

CAS number

Not Available

Weight

Average: 281.3523
Monoisotopic: 281.152812245

Chemical Formula

C₁₇H₁₉N₃O

InChI Key

DAWYIZBOUQIVNX-UHFFFAOYSA-N

InChI

InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3

IUPAC Name

5-methyl-2,5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaen-17-ol

SMILES

CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00kr-0090000000-014ce097397c37196f84
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-4dcaf5fb0d63c3301046
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-362e8ac746f3e82d92d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-f78339cdbe1936f663d0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0190000000-ad4096e6983c4f0ecd33
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0w29-0090000000-cede92615b2a4423874a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dr-1290000000-b1b3cf9a0a00304ebd61

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.4923984	predicted	DarkChem Lite v0.1.0
[M-H]-	175.5843984	predicted	DarkChem Lite v0.1.0
[M-H]-	159.18788	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.5515984	predicted	DarkChem Lite v0.1.0
[M+H]+	176.5587984	predicted	DarkChem Lite v0.1.0
[M+H]+	161.54588	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.5716984	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.5448984	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.63905	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties