Metabolite 5-isobutyl-5-(2,3-dihydroxypropyl) barbituric acid

Name

5-isobutyl-5-(2,3-dihydroxypropyl) barbituric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

S3AAC9B2CP

CAS number

Not Available

Weight

Average: 258.274
Monoisotopic: 258.121571688

Chemical Formula

C₁₁H₁₈N₂O₅

InChI Key

PNGVJCHFMKMWDC-UHFFFAOYSA-N

InChI

InChI=1S/C11H18N2O5/c1-6(2)3-11(4-7(15)5-14)8(16)12-10(18)13-9(11)17/h6-7,14-15H,3-5H2,1-2H3,(H2,12,13,16,17,18)

IUPAC Name

5-(2,3-dihydroxypropyl)-5-(2-methylpropyl)-1,3-diazinane-2,4,6-trione

SMILES

CC(C)CC1(CC(O)CO)C(=O)NC(=O)NC1=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0390000000-f2e5b4b5e8da43cc9d36
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1290000000-7b7a9f74586144bd43ec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9210000000-5a420c1791e7dfbed9f6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000f-1910000000-99b31436e324fd82b97b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9500000000-88eb8474ca71c8a30064
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-06rx-2910000000-c6c2dbe9b9542478db9a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	154.25768	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.61568	predicted	DeepCCS 1.0 (2019)
[M+Na]+	162.70894	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties