Metabolite 5,6-ortho-quinone

Name

5,6-ortho-quinone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

H275CNT48Z

CAS number

Not Available

Weight

Average: 303.362
Monoisotopic: 303.158291548

Chemical Formula

C₁₆H₂₁N₃O₃

InChI Key

LSARRWJWRXUYAB-UHFFFAOYSA-N

InChI

InChI=1S/C16H21N3O3/c1-9-7-13(22-3)19-15-11(18-10(2)5-4-6-17)8-12(20)16(21)14(9)15/h7-8,10,18H,4-6,17H2,1-3H3

IUPAC Name

8-[(5-aminopentan-2-yl)amino]-2-methoxy-4-methyl-5,6-dihydroquinoline-5,6-dione

SMILES

COC1=CC(C)=C2C(=O)C(=O)C=C(NC(C)CCCN)C2=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-0095000000-53c2ba690eaacb6193f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0019000000-65fc120625d9c0e5aed7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-1091000000-48b6cb7106643fa99e5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0196000000-06c7a225cd2342840653
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uxr-1190000000-d3b1543127e76c645f9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1960000000-189e7ff13320f4ab6557

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.64984	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.00784	predicted	DeepCCS 1.0 (2019)
[M+Na]+	183.101	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties