Metabolite 5-Hydroxythalidomide

Name
5-Hydroxythalidomide
Description
Not Available
Structure
Synonyms
Not Available
UNII
29V976C3CJ
CAS number
Not Available
Weight
Average: 274.2289
Monoisotopic: 274.05897144
Chemical Formula
C13H10N2O5
InChI Key
LJBQRRQTZUJWRC-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)
IUPAC Name
2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-2,3-dihydro-1H-isoindole-1,3-dione
SMILES
OC1=CC2=C(C=C1)C(=O)N(C1CCC(=O)NC1=O)C2=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-009b-3690000000-8679b84cbd1f0bfac25c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0930000000-d4c40f0bce2ed7b32131
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03k9-0960000000-da83f9e884bbaff448d1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-022a-1690000000-ac693343fc8a95e02419
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0980000000-a0addcc3105a81f99e69
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-5910000000-0d52a8ac7a7c98bb4f8c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2910000000-a78f11df69bb4fc4b9a9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-170.3341745
predicted
DarkChem Lite v0.1.0
[M-H]-159.07065
predicted
DeepCCS 1.0 (2019)
[M+H]+171.8800745
predicted
DarkChem Lite v0.1.0
[M+H]+161.42865
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.6505745
predicted
DarkChem Lite v0.1.0
[M+Na]+167.5218
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013871
ChemSpider
4675403
ChEBI
168639
ChEMBL
CHEMBL182442
Predicted Properties
PropertyValueSource
logP-0.29Chemaxon
pKa (Strongest Acidic)7.76Chemaxon
pKa (Strongest Basic)-6.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area103.78 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity66.31 m3·mol-1Chemaxon
Polarizability25.41 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon