Metabolite Glucuronide Conjugate (Oxyquinoline)

Name

Glucuronide Conjugate (Oxyquinoline)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 307.302
Monoisotopic: 307.105587271

Chemical Formula

C₁₅H₁₇NO₆

InChI Key

BWMXDESAZVPVGR-TVKJYDDYSA-N

InChI

InChI=1S/C15H17NO6/c17-7-10-12(18)13(19)14(20)15(22-10)21-9-5-1-3-8-4-2-6-16-11(8)9/h1-6,10,12-15,17-20H,7H2/t10-,12-,13+,14-,15-/m1/s1

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(quinolin-8-yloxy)oxane-3,4,5-triol

SMILES

[H][C@]1(CO)O[C@@]([H])(OC2=CC=CC3=C2N=CC=C3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-0839000000-c1224ea916b920236695
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0927000000-0f8eaa5ee455ff35476a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0290000000-f2421eddee84dd062a96
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-054o-1922000000-62e618c6d5080e205965
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0019-9840000000-5c94c435514ff867ca5a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-6abd2eda51d85e977bf6

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.33086	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.72643	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.65744	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties