Metabolite M5 (Bioallethrin)

Name

M5 (Bioallethrin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 152.193
Monoisotopic: 152.083729626

Chemical Formula

C₉H₁₂O₂

InChI Key

KZYVOZABVXLALY-QMMMGPOBSA-N

InChI

InChI=1S/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1

IUPAC Name

(4S)-4-hydroxy-3-methyl-2-(prop-2-en-1-yl)cyclopent-2-en-1-one

SMILES

[H][C@]1(O)CC(=O)C(CC=C)=C1C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-cbbc2bc56d0aa9cab70b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9500000000-2bc6fa35dc220bd40b0e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-7900000000-7384baf85d0f9d33754e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-4900000000-6eca1f71653715550490
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05mo-9600000000-53a46f7b2e7155003347
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0570-9200000000-613d2ca1600167610a7e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	134.12404	predicted	DeepCCS 1.0 (2019)
[M+H]+	136.5196	predicted	DeepCCS 1.0 (2019)
[M+Na]+	142.90266	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties