Metabolite 1,7-Dimethyluric acid

Name

1,7-Dimethyluric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Z633Z7KAJU

CAS number

Not Available

Weight

Average: 196.1634
Monoisotopic: 196.059640142

Chemical Formula

C₇H₈N₄O₃

InChI Key

NOFNCLGCUJJPKU-UHFFFAOYSA-N

InChI

InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)

IUPAC Name

1,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

SMILES

CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-029l-0900000000-fa683b3e4ecb7c70f206
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-54474fcffb6c10639fef
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-828d8fc91f4575e5cdc9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0900000000-6a905892b3204e08d116
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0005-0900000000-823198771fede997a619
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kg-9100000000-5fb41c2d9a749c869fad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9800000000-0114d208b0974caaf8da

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	143.666806	predicted	DarkChem Lite v0.1.0
[M-H]-	143.717906	predicted	DarkChem Lite v0.1.0
[M-H]-	143.541906	predicted	DarkChem Lite v0.1.0
[M-H]-	143.784006	predicted	DarkChem Lite v0.1.0
[M-H]-	133.0122	predicted	DeepCCS 1.0 (2019)
[M+H]+	145.750306	predicted	DarkChem Lite v0.1.0
[M+H]+	145.366806	predicted	DarkChem Lite v0.1.0
[M+H]+	145.726806	predicted	DarkChem Lite v0.1.0
[M+H]+	145.390606	predicted	DarkChem Lite v0.1.0
[M+H]+	135.40778	predicted	DeepCCS 1.0 (2019)
[M+Na]+	145.504306	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.024306	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.003706	predicted	DarkChem Lite v0.1.0
[M+Na]+	145.018306	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.66824	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties