Metabolite 4-Hydroxyretinoic acid

Name

4-Hydroxyretinoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

4-Hydroxy-retinoic acid / 4-OH-RA

UNII

GT84HX78DR

CAS number

66592-72-1

Weight

Average: 316.4345
Monoisotopic: 316.203844762

Chemical Formula

C₂₀H₂₈O₃

InChI Key

KGUMXGDKXYTTEY-FRCNGJHJSA-N

InChI

InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

IUPAC Name

(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

SMILES

C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0k92-1093000000-7f88a5d83645fa2a79e9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001j-0190000000-94e397ccde91ba309f79
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0g4j-0093000000-b381fd83a30105e9457b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f8j-1490000000-fa7ef0037b69a328896a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-37d9fa46f6731b9afa58
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pvi-3790000000-ac2d987a08438d3c75dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000f-4930000000-80aa4521e1ead79eaf51

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.6771583	predicted	DarkChem Lite v0.1.0
[M-H]-	208.6771583	predicted	DarkChem Lite v0.1.0
[M-H]-	191.16504	predicted	DeepCCS 1.0 (2019)
[M-H]-	191.16504	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.0883583	predicted	DarkChem Lite v0.1.0
[M+H]+	208.0883583	predicted	DarkChem Lite v0.1.0
[M+H]+	193.52306	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.52306	predicted	DeepCCS 1.0 (2019)
[M+Na]+	208.5620583	predicted	DarkChem Lite v0.1.0
[M+Na]+	208.5620583	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.59703	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.59703	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties