Metabolite Harmol

Name

Harmol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 228.251
Monoisotopic: 228.089877634

Chemical Formula

C₁₃H₁₂N₂O₂

InChI Key

AVGHDEIZJIEIFK-UHFFFAOYSA-N

InChI

InChI=1S/C13H12N2O2/c1-7-13-8(3-4-14-7)9-5-11(16)12(17-2)6-10(9)15-13/h3-6,15-16H,1-2H3

IUPAC Name

7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-6-ol

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-6208768ba69c903b87b7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-ea13f0dae4edb79fe4e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-a1d1bdf15bbd748bd91d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-d1403736001008bd08c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0nn9-0930000000-020fffd05ce86c9b1b61
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-563a5fad2634b3b1d148

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.75182	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.14738	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.0599	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties