Metabolite Harmalol

Name

Harmalol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2NQN80556Q

CAS number

Not Available

Weight

Average: 200.2365
Monoisotopic: 200.094963016

Chemical Formula

C₁₂H₁₂N₂O

InChI Key

RHVPEFQDYMMNSY-UHFFFAOYSA-N

InChI

InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3

IUPAC Name

1-methyl-3H,4H,9H-pyrido[3,4-b]indol-7-ol

SMILES

[H]N1C2=C(C([H])=C([H])C(O)=C2[H])C2=C1C(=NC([H])([H])C2([H])[H])C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05fr-0900000000-e4464398b4dec3fc7352
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-10c3efc7e117df2e6bd9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-4dfa7bfef1adf71b05cf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-317e5cd85ed61ef08e36
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-d9642d511739e6ded418
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05gi-0900000000-02f6bd6532a56d059600
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-0900000000-d040bfbc578aaf89d2ae

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	150.8101631	predicted	DarkChem Lite v0.1.0
[M-H]-	150.9862631	predicted	DarkChem Lite v0.1.0
[M-H]-	141.865	predicted	DeepCCS 1.0 (2019)
[M+H]+	151.7741631	predicted	DarkChem Lite v0.1.0
[M+H]+	151.5604631	predicted	DarkChem Lite v0.1.0
[M+H]+	144.2606	predicted	DeepCCS 1.0 (2019)
[M+Na]+	150.8847631	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.0137631	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.86241	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties