Metabolite 6-O-desmethyl-mycophenolic acid

Name

6-O-desmethyl-mycophenolic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 306.3105
Monoisotopic: 306.110338308

Chemical Formula

C₁₆H₁₈O₆

InChI Key

MHSRNZSBNXFMLF-UHFFFAOYSA-N

InChI

InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)

IUPAC Name

6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

SMILES

CC(CCC(O)=O)=CCC1=C(O)C(C)=C2COC(=O)C2=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03ea-1190000000-c0f5cb5448f716834ad3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0190000000-e25c4ef93e938444191b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fr-0094000000-c4813250d1b661102a61
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-1590000000-0daceabbdbdfa9364344
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-040v-0290000000-612336116a590677ded1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0j59-3690000000-75f0d2e6b7b0c3ac3fb2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6u-1790000000-38b75e7f2b3bdd5e7dda

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	189.6100219	predicted	DarkChem Lite v0.1.0
[M-H]-	166.02148	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.8287219	predicted	DarkChem Lite v0.1.0
[M+H]+	168.37949	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.0050219	predicted	DarkChem Lite v0.1.0
[M+Na]+	174.69092	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties