Metabolite 8-hydroxyamoxapine

Name

8-hydroxyamoxapine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

0D4T741I48

CAS number

Not Available

Weight

Average: 329.781
Monoisotopic: 329.093104478

Chemical Formula

C₁₇H₁₆ClN₃O₂

InChI Key

QDWNOKXUZTYVGO-UHFFFAOYSA-N

InChI

InChI=1S/C17H16ClN3O2/c18-11-1-3-15-13(9-11)17(21-7-5-19-6-8-21)20-14-10-12(22)2-4-16(14)23-15/h1-4,9-10,19,22H,5-8H2

IUPAC Name

13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-6-ol

SMILES

OC1=CC2=C(OC3=C(C=C(Cl)C=C3)C(=N2)N2CCNCC2)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0f9f-9182000000-b8b8e53cfb28088f2cfd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-d169f739d8902a6c960f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1009000000-1720623c706bec5937d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0029000000-bb85c60bfebda3803f92
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0029000000-89e5776a6790cf92c5d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0091000000-2e8b089c88585464bcba
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ff9-2292000000-7f18f3923ef4e54dfeb1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.9081057	predicted	DarkChem Lite v0.1.0
[M-H]-	178.0079	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.5690057	predicted	DarkChem Lite v0.1.0
[M+H]+	180.3659	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.9794057	predicted	DarkChem Lite v0.1.0
[M+Na]+	186.9897	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties