Metabolite Hexobarbital dihydrodiol derivative

Name

Hexobarbital dihydrodiol derivative

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 270.2817
Monoisotopic: 270.121571696

Chemical Formula

C₁₂H₁₈N₂O₅

InChI Key

QNNYKMMUZSTIDB-UHFFFAOYSA-N

InChI

InChI=1S/C12H18N2O5/c1-11(12(19)6-4-3-5-7(12)15)8(16)13-10(18)14(2)9(11)17/h7,15,19H,3-6H2,1-2H3,(H,13,16,18)

IUPAC Name

5-(1,2-dihydroxycyclohexyl)-1,5-dimethyl-1,3-diazinane-2,4,6-trione

SMILES

CN1C(=O)NC(=O)C(C)(C1=O)C1(O)CCCCC1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-07bf-9230000000-7b502f95cc5675b6b8f5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0mb9-1590000000-d885351a89b450ea607b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0290000000-9ebd944416b89df7ac38
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kmj-1590000000-251d38414dc987b60338
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9410000000-44a5cf1351ab8809a138
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056u-4900000000-b30082de1e65d93e9a0a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-f553a977b4e78fd9ff33

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	162.84712	predicted	DeepCCS 1.0 (2019)
[M+H]+	165.24269	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.23058	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties