Metabolite 8-hydroxyclomipramine

Name

8-hydroxyclomipramine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3DDA2BL4BG

CAS number

Not Available

Weight

Average: 330.852
Monoisotopic: 330.149891075

Chemical Formula

C₁₉H₂₃ClN₂O

InChI Key

PVKACZKLKCTAHR-UHFFFAOYSA-N

InChI

InChI=1S/C19H23ClN2O/c1-21(2)10-3-11-22-18-9-8-17(23)12-15(18)5-4-14-6-7-16(20)13-19(14)22/h6-9,12-13,23H,3-5,10-11H2,1-2H3

IUPAC Name

14-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

SMILES

CN(C)CCCN1C2=CC=C(O)C=C2CCC2=CC=C(Cl)C=C12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-9041000000-49160155152b299105ad
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0049000000-0c4a0b0cd0f037b16192
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-d629d06c5ca9e10b67ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0019-8089000000-464395d99262395c0401
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-9018000000-0c0d8687d6f4e0e47499
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abi-7192000000-3339a80f19baad8c2a03
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9030000000-77e326f7e713d4a4268c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.5416042	predicted	DarkChem Lite v0.1.0
[M-H]-	173.37697	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.0711042	predicted	DarkChem Lite v0.1.0
[M+H]+	175.73499	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.3300042	predicted	DarkChem Lite v0.1.0
[M+Na]+	181.82814	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties