Metabolite M1 (Bioallethrin)

Name

M1 (Bioallethrin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 318.413
Monoisotopic: 318.183109317

Chemical Formula

C₁₉H₂₆O₄

InChI Key

MNORPVXFVXBESV-ZOIXOLGDSA-N

InChI

InChI=1S/C19H26O4/c1-6-7-13-12(3)16(9-15(13)21)23-18(22)17-14(19(17,4)5)8-11(2)10-20/h6,8,14,16-17,20H,1,7,9-10H2,2-5H3/b11-8-/t14-,16+,17+/m1/s1

IUPAC Name

(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-3-(3-hydroxy-2-methylprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate

SMILES

[H][C@@]1(\C=C(\C)CO)[C@@]([H])(C(=O)O[C@@]2([H])CC(=O)C(CC=C)=C2C)C1(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0rtj-1493000000-520c9ca41fe2e8c4c5c3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0901000000-20a516698d44dc1a5e7a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ap0-2911000000-1d2392efbdf870378cc4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-067s-1911000000-7e759615dfbac12ed0c7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3920000000-0bc1ceba2ad537468bfe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056v-3930000000-0ceaf8fd97437e6b133b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.13997	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.53552	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.44804	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties