Metabolite Diketopiperazine

Name

Diketopiperazine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 248.281
Monoisotopic: 248.127325776

Chemical Formula

C₁₂H₁₆N₄O₂

InChI Key

LCXWQHWWTPOAFI-UWVGGRQHSA-N

InChI

InChI=1S/C12H16N4O2/c17-11-10-3-1-2-4-16(10)12(18)9(15-11)5-8-6-13-7-14-8/h6-7,9-10H,1-5H2,(H,13,14)(H,15,17)/t9-,10-/m0/s1

IUPAC Name

(3S,9aS)-3-[(1H-imidazol-5-yl)methyl]-octahydro-1H-pyrido[1,2-a]pyrazine-1,4-dione

SMILES

[H][C@@]12CCCCN1C(=O)[C@H](CC1=CN=CN1)NC2=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0c10-8960000000-b59521a7bf7f2dbcd98b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-81e66e3193cacea8c8d5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-ce3888c18b54bec8e7c8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-1190000000-8cab3f2c85cf1b8a30d1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4s-2920000000-b7f08d411d56c7a0d501
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01px-9620000000-f5b531a988f3f0f1b8c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01r6-6930000000-cc12e40ed860c299ee9e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	163.1190089	predicted	DarkChem Lite v0.1.0
[M-H]-	149.78044	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.9292089	predicted	DarkChem Lite v0.1.0
[M+H]+	152.13844	predicted	DeepCCS 1.0 (2019)
[M+Na]+	163.2702089	predicted	DarkChem Lite v0.1.0
[M+Na]+	158.28453	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties