Metabolite Tazarotenic acid

Name

Tazarotenic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

85FDJ14553

CAS number

Not Available

Weight

Average: 323.409
Monoisotopic: 323.097999483

Chemical Formula

C₁₉H₁₇NO₂S

InChI Key

IQIBKLWBVJPOQO-UHFFFAOYSA-N

InChI

InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22)

IUPAC Name

6-[2-(4,4-dimethyl-3,4-dihydro-2H-1-benzothiopyran-6-yl)ethynyl]pyridine-3-carboxylic acid

SMILES

CC1(C)CCSC2=C1C=C(C=C2)C#CC1=NC=C(C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-1196000000-4bfef9e6f4d527e4e077
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0029000000-309b2e6971635817a8c2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-0095000000-762871cd7da417699482
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0098000000-d378cfceedfe15b1f079
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0092000000-25a68e4751af14ba97e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0291000000-bb180b3c022c34913057
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kcr-0391000000-4b4ef73d4e1e58675b32

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	198.9938467	predicted	DarkChem Lite v0.1.0
[M-H]-	199.6235467	predicted	DarkChem Lite v0.1.0
[M-H]-	174.48732	predicted	DeepCCS 1.0 (2019)
[M+H]+	199.4607467	predicted	DarkChem Lite v0.1.0
[M+H]+	200.6996467	predicted	DarkChem Lite v0.1.0
[M+H]+	176.84532	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.0416467	predicted	DarkChem Lite v0.1.0
[M+Na]+	200.0166467	predicted	DarkChem Lite v0.1.0
[M+Na]+	182.93848	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties