Metabolite 6-Hydroxy-MXAA

Name

6-Hydroxy-MXAA

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 298.294
Monoisotopic: 298.084123551

Chemical Formula

C₁₇H₁₄O₅

InChI Key

JEPCGWROBIUIMK-UHFFFAOYSA-N

InChI

InChI=1S/C17H14O5/c1-9-11(8-18)5-6-13-15(21)12-4-2-3-10(7-14(19)20)17(12)22-16(9)13/h2-6,18H,7-8H2,1H3,(H,19,20)

IUPAC Name

2-[6-(hydroxymethyl)-5-methyl-9-oxo-9H-xanthen-4-yl]acetic acid

SMILES

CC1=C2OC3=C(CC(O)=O)C=CC=C3C(=O)C2=CC=C1CO

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000t-0090000000-f7a861fc9c2ebef0060b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-0090000000-80f14e0a5b75d7a5001a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0090000000-01d268625945e21dd169
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pbi-0190000000-2be2da2d694c8f2720ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fka-0090000000-68c39a7240e4bb2c945e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dm-2390000000-c50212d2edb9feb2acfe

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.046668	predicted	DarkChem Lite v0.1.0
[M-H]-	165.97696	predicted	DeepCCS 1.0 (2019)
[M+H]+	178.439168	predicted	DarkChem Lite v0.1.0
[M+H]+	168.33498	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.966968	predicted	DarkChem Lite v0.1.0
[M+Na]+	174.4281	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties