Metabolite 2-OH-maprotiline

Name

2-OH-maprotiline

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 293.41
Monoisotopic: 293.177964365

Chemical Formula

C₂₀H₂₃NO

InChI Key

RGTALAKWLKCOBO-UHFFFAOYSA-N

InChI

InChI=1S/C20H23NO/c1-21-12-4-10-20-11-9-15(16-5-2-3-6-18(16)20)17-13-14(22)7-8-19(17)20/h2-3,5-8,13,15,21-22H,4,9-12H2,1H3

IUPAC Name

8-[3-(methylamino)propyl]tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-4-ol

SMILES

[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C12C3=C([H])C([H])=C([H])C([H])=C3C([H])(C3=C([H])C(O)=C([H])C([H])=C13)C([H])([H])C2([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-0090000000-885d27189ce3f27e4443
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-14a3a81006bf78240084
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-1090000000-9b58c53ccc3472bc0f89
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-56371ec7b2cfca0bbb65
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00du-0090000000-6519580db05c0e9fdc3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-3090000000-556ac7c6a61cc9a8394b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.15617	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.05159	predicted	DeepCCS 1.0 (2019)
[M+Na]+	178.08891	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties