Metabolite cis, trans-5'-Hydroxythalidomide

Name

cis, trans-5'-Hydroxythalidomide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 274.2289
Monoisotopic: 274.05897144

Chemical Formula

C₁₃H₁₀N₂O₅

InChI Key

HHTOWVWIVBSOKC-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

OC1CC(N2C(=O)C3=CC=CC=C3C2=O)C(=O)NC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05fr-3960000000-0d3d37ff76fdfb87791e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0790000000-deccd8cf4b15d94816f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-0490000000-de7f28f3f1d2a5cd943e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052b-0930000000-ff653bc54535fb57c609
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000j-1920000000-c239aed0cb9818ad217b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0910000000-f4a1e68ff67cc1c0525f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-6910000000-4c343ba9c6d7ed66ccd7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.2550745	predicted	DarkChem Lite v0.1.0
[M-H]-	167.2786745	predicted	DarkChem Lite v0.1.0
[M-H]-	164.10625	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.6947745	predicted	DarkChem Lite v0.1.0
[M+H]+	167.7918745	predicted	DarkChem Lite v0.1.0
[M+H]+	166.46425	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.0923745	predicted	DarkChem Lite v0.1.0
[M+Na]+	167.2767745	predicted	DarkChem Lite v0.1.0
[M+Na]+	172.55753	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties