Metabolite cis,trans-5,5’-dihydroxythalidomide

Name

cis,trans-5,5’-dihydroxythalidomide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 290.231
Monoisotopic: 290.05388605

Chemical Formula

C₁₃H₁₀N₂O₆

InChI Key

XIIQQQPELZOWBH-IENPIDJESA-N

InChI

InChI=1S/C13H10N2O6/c16-5-1-2-6-7(3-5)13(21)15(12(6)20)8-4-9(17)11(19)14-10(8)18/h1-3,8-9,16-17H,4H2,(H,14,18,19)/t8-,9?/m0/s1

IUPAC Name

5-hydroxy-2-[(3S)-5-hydroxy-2,6-dioxopiperidin-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione

SMILES

[H]N1C(=O)C([H])(O)C([H])([H])[C@]([H])(N2C(=O)C3=C([H])C([H])=C(O)C([H])=C3C2=O)C1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0790000000-3c63e0244e415614ce0d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p9-0490000000-ec83cbd973420021de4d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03k9-0940000000-2239af32de9ccf138c01
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0w29-1490000000-4353cce9d254ede6e261
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dl-1920000000-c220964af1d2d086c5ee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03xr-5920000000-e66b76be4b22be84d539

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.54163	predicted	DeepCCS 1.0 (2019)
[M+H]+	174.43712	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.12447	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties