Metabolite Vitamin K 5 Carbon Metabolite

Name

Vitamin K 5 Carbon Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 270.284
Monoisotopic: 270.089208931

Chemical Formula

C₁₆H₁₄O₄

InChI Key

HRXALBJWEAUTGI-VQHVLOKHSA-N

InChI

InChI=1S/C16H14O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-7H,8H2,1-2H3,(H,19,20)/b9-7+

IUPAC Name

(2E)-2-methyl-4-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)but-2-enoic acid

SMILES

C\C(=C/CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0490000000-e46e892d57c3c7534e5f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-5b8c13b3f9c14172256e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0950000000-2af6338a3916bf547218
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-0930000000-3f92b66418b20f6139aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-1910000000-cadffc2fc33353efdcfe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052b-0920000000-6531825d9b9f9a6851d8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.49461	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.85262	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.94576	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties