Metabolite Tiratricol

Name

Tiratricol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

OK7481S22O

CAS number

Not Available

Weight

Average: 635.962
Monoisotopic: 635.77914

Chemical Formula

C₁₅H₁₁I₃O₄

InChI Key

VRORTNGXAKZJML-UHFFFAOYSA-N

InChI

InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)

IUPAC Name

3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

SMILES

OC(=O)CCC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kr-0000009000-9ef152c6f132736b2fa2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0000029000-092cbcc47ca30287e918
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000009000-1d0071da56506d6f8ccf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01t9-0900500000-f022cf0c14f7464bc37f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-0014931000-7d4126edb5a1ae1c8e79
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-55888b6bd23493256011

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.90388	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.40959	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.38535	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties