Metabolite 4-hydroxythalidomide

Name

4-hydroxythalidomide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

J344NHC6VB

CAS number

Not Available

Weight

Average: 274.232
Monoisotopic: 274.05897143

Chemical Formula

C₁₃H₁₀N₂O₅

InChI Key

XMPJICVFSDYOEG-UHFFFAOYSA-N

InChI

InChI=1S/C13H10N2O5/c16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18/h1-3,7,16H,4-5H2,(H,14,17,18)

IUPAC Name

2-(2,6-dioxopiperidin-3-yl)-4-hydroxy-2,3-dihydro-1H-isoindole-1,3-dione

SMILES

OC1=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0980000000-af217833b7bae027f52a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-0890000000-186ab419a01574bf7266
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0890000000-27bb93441d006e03831b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-0490000000-032f64d51782441113b4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1910000000-a51f645d67f64cba087a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9720000000-9d4d71f0b9a8e8fe7209

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.58864	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.94666	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.0398	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties