Metabolite 4-Oxoretinoic acid

Name

4-Oxoretinoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

4-Oxo Retinoic Acid / 4-Oxo Tretinoin / 4-oxo-RA / 4-Oxo-retinoic acid

UNII

CJN45G18UA

CAS number

38030-57-8

Weight

Average: 314.4186
Monoisotopic: 314.188194698

Chemical Formula

C₂₀H₂₆O₃

InChI Key

GGCUJPCCTQNTJF-FRCNGJHJSA-N

InChI

InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13+

IUPAC Name

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-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	splash10-0002-1190000000-91cc9f2a067e55470ee6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002k-0290000000-d8845aae4262a439e30c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0093000000-e124978d18fb32bb120a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0190000000-67fb49c420fb69babea6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ftb-1490000000-0a029e91c4db4108bc47
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfr-2890000000-71b5d0c655b9897e0089
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0k9f-3940000000-613e10184ae8d1d59a9e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.0034638	predicted	DarkChem Lite v0.1.0
[M-H]-	207.6347638	predicted	DarkChem Lite v0.1.0
[M-H]-	198.0034638	predicted	DarkChem Lite v0.1.0
[M-H]-	207.6347638	predicted	DarkChem Lite v0.1.0
[M-H]-	191.82036	predicted	DeepCCS 1.0 (2019)
[M-H]-	191.82036	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.8273638	predicted	DarkChem Lite v0.1.0
[M+H]+	208.9317638	predicted	DarkChem Lite v0.1.0
[M+H]+	194.8273638	predicted	DarkChem Lite v0.1.0
[M+H]+	208.9317638	predicted	DarkChem Lite v0.1.0
[M+H]+	194.17836	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.17836	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.0966638	predicted	DarkChem Lite v0.1.0
[M+Na]+	207.9157638	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.0966638	predicted	DarkChem Lite v0.1.0
[M+Na]+	207.9157638	predicted	DarkChem Lite v0.1.0
[M+Na]+	201.24582	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.24582	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties