Metabolite CEHC

Name

CEHC

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 278.3435
Monoisotopic: 278.151809192

Chemical Formula

C₁₆H₂₂O₄

InChI Key

AXODOWFEFKOVSH-UHFFFAOYSA-N

InChI

InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)

IUPAC Name

3-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid

SMILES

CC1=C(O)C(C)=C2CCC(C)(CCC(O)=O)OC2=C1C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-08iu-4090000000-8ca9dbe51872599f7689
MS/MS Spectrum - Linear Ion Trap , negative	LC-MS/MS	splash10-001i-0090000000-5984299071d9bd578a66
MS/MS Spectrum - Linear Ion Trap , positive	LC-MS/MS	splash10-03di-0940000000-e94cb5537d42ecca8f25
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0390000000-0f95c516d9a4aacd2a7a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-39b9d9bed6cb05de730d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0590000000-359481d041e7f5b92c24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-0390000000-dde5243e766390dd441c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uy0-1930000000-489050517a0f88aa4b90
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014r-1890000000-86c47dffd144777fa946

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.9041603	predicted	DarkChem Lite v0.1.0
[M-H]-	162.00655	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.1602603	predicted	DarkChem Lite v0.1.0
[M+H]+	164.36452	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.0811603	predicted	DarkChem Lite v0.1.0
[M+Na]+	170.59547	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties