Metabolite 3'-OH-(S)-hexobarbital

Name

3'-OH-(S)-hexobarbital

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 252.27
Monoisotopic: 252.111007003

Chemical Formula

C₁₂H₁₆N₂O₄

InChI Key

YHCGILGEMWNROZ-MYIOLCAUSA-N

InChI

InChI=1S/C12H16N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6,8,15H,3-5H2,1-2H3,(H,13,16,18)/t8?,12-/m0/s1

IUPAC Name

(5S)-5-(3-hydroxycyclohex-1-en-1-yl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione

SMILES

[H]N1C(=O)N(C(=O)[C@](C1=O)(C1=C([H])C([H])(O)C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0290000000-4fa4b0d8a50e68ae4a5f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uk9-1960000000-9c955b217b685796bf37
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1930000000-8ca56b21b41bf10b0bee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-1930000000-1f8ade2399581333ef9f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1900000000-c4a580adbc9b16209ee8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9700000000-a349600d168899ea17f1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.8567	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.71114	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.47868	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties