Metabolite Inositol mononicotinate

Name

Inositol mononicotinate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 285.252
Monoisotopic: 285.084851827

Chemical Formula

C₁₂H₁₅NO₇

InChI Key

IICUHEYBBXQUBK-CQZONYGUSA-N

InChI

InChI=1S/C12H15NO7/c14-6-7(15)9(17)11(10(18)8(6)16)20-12(19)5-2-1-3-13-4-5/h1-4,6-11,14-18H/t6-,7-,8+,9-,10-,11-/m0/s1

IUPAC Name

(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl pyridine-3-carboxylate

SMILES

O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)C2=CC=CN=C2)[C@@H](O)[C@@H]1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0190000000-f35345913218423615d0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01si-0950000000-84d452f13fd781850e2b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ar0-0890000000-f02f1952a3cb0da6e080
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-4920000000-9110d327035f986145b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4m-3910000000-c40e258f1a36af2593ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00or-9800000000-2c2de857e4c9635b6394

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.97533	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.3709	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.78586	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties