Metabolite Vitamin K 7 Carbon Metabolite

Name

Vitamin K 7 Carbon Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 298.338
Monoisotopic: 298.12050906

Chemical Formula

C₁₈H₁₈O₄

InChI Key

BCNIZSHMXASUGF-YRNVUSSQSA-N

InChI

InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7+

IUPAC Name

(4E)-4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001a-0290000000-d2e86104ca43e0bae565
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-81e0749bf2a2483d7753
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0970000000-2507da54fcda14f91f34
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f79-0490000000-c192a5606a151581fb1f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2930000000-015958eea613274e9662
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0930000000-78c50973d8b87ff4618e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.1129	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.47092	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.65475	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties