Metabolite M4 (Bioallethrin)

Name

M4 (Bioallethrin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 198.218
Monoisotopic: 198.089208931

Chemical Formula

C₁₀H₁₄O₄

InChI Key

XXTFGUFRXPWYDA-OMGMQQTBSA-N

InChI

InChI=1S/C10H14O4/c1-5(8(11)12)4-6-7(9(13)14)10(6,2)3/h4,6-7H,1-3H3,(H,11,12)(H,13,14)/b5-4-/t6-,7+/m1/s1

IUPAC Name

(1R,3R)-3-(2-carboxy-2-methyleth-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

SMILES

[H][C@@]1(\C=C(\C)C(O)=O)[C@@]([H])(C(O)=O)C1(C)C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-34f654936aff93f917a9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-877364e943f752b123a1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-9300000000-8a619214b25a50fad803
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3900000000-b532a92d0e0219f8bde8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-9200000000-3ed2b3de219f01dc8619
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4r-6900000000-dbbab816a4b809b2e91d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.81023	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.20578	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.99068	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties