Metabolite O-quinone

Name

O-quinone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

SVD1LJ47R7

CAS number

Not Available

Weight

Average: 265.312
Monoisotopic: 265.110278727

Chemical Formula

C₁₇H₁₅NO₂

InChI Key

TWHAIXCLQAPZLR-CYBMUJFWSA-N

InChI

InChI=1S/C17H15NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13H,7-9H2,1H3/t13-/m1/s1

IUPAC Name

(9R)-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),5,13(17),14-pentaene-3,4-dione

SMILES

[H][C@]12CC3=C(C(=O)C(=O)C=C3)C3=CC=CC(CCN1C)=C23

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0090000000-9cf99a51bb4ff9b244f9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-d0b3ff814abaf88ee363
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0090000000-c0aad5fb28d17b7ac1f3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-b008d4163e314af59ac9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4u-0290000000-93455144c0459eac3006
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08gj-0190000000-965615b2b810403b41ff

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.36342	predicted	DeepCCS 1.0 (2019)
[M+H]+	166.72142	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.0623	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties