Metabolite 8-hydroxydesmethyl clomipramine

Name

8-hydroxydesmethyl clomipramine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

17PE41HJN3

CAS number

Not Available

Weight

Average: 316.825
Monoisotopic: 316.134241011

Chemical Formula

C₁₈H₂₁ClN₂O

InChI Key

MRLCQGACIDFFSH-UHFFFAOYSA-N

InChI

InChI=1S/C18H21ClN2O/c1-20-9-2-10-21-17-8-7-16(22)11-14(17)4-3-13-5-6-15(19)12-18(13)21/h5-8,11-12,20,22H,2-4,9-10H2,1H3

IUPAC Name

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

SMILES

CNCCCN1C2=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	splash10-052f-7090000000-4b1a3d56016fa5618f9b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0079-5090000000-b955516a87a0f0613cf3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3090000000-9e3c81e29dfc1be1e76e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-0079000000-341ca388f0c42966780e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014s-2290000000-82d5915b2884846073e2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0159-7019000000-15c8e1066baa537226fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9050000000-6736c496bb3131c26b37

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	179.4504332	predicted	DarkChem Lite v0.1.0
[M-H]-	170.99709	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.1350332	predicted	DarkChem Lite v0.1.0
[M+H]+	173.35509	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.5347332	predicted	DarkChem Lite v0.1.0
[M+Na]+	179.44823	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties