Metabolite M2 (Bioallethrin)

Name

M2 (Bioallethrin)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 316.397
Monoisotopic: 316.167459253

Chemical Formula

C₁₉H₂₄O₄

InChI Key

DDWONMKZTSFMAQ-ZOIXOLGDSA-N

InChI

InChI=1S/C19H24O4/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/h6,8,10,14,16-17H,1,7,9H2,2-5H3/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)-2,2-dimethyl-3-(2-methyl-3-oxoprop-1-en-1-yl)cyclopropane-1-carboxylate

SMILES

[H]C(=O)C(\C)=C/[C@]1([H])[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	splash10-0002-3491000000-3b25cb68293676611859
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0019-0900000000-4d8fab2c96ad449aa124
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ap0-3911000000-8059410df7aaf78c0a6c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053i-2910000000-a883d00db9edc664e0ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01rl-6930000000-45fc082696bac2235b5d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-07vm-6920000000-81f3579564e0eebad3ca

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.41826	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.31367	predicted	DeepCCS 1.0 (2019)
[M+Na]+	190.09186	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties