Metabolite Diiodothyronine

Name

Diiodothyronine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CAL3MRM51F

CAS number

Not Available

Weight

Average: 525.081
Monoisotopic: 524.8934

Chemical Formula

C₁₅H₁₃I₂NO₄

InChI Key

ZHSOTLOTTDYIIK-ZDUSSCGKSA-N

InChI

InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1

IUPAC Name

(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid

SMILES

N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0000960000-ef7671d40027657c9d17
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0000090000-cfa2e208a948a5764787
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0000910000-d78185f9f8479a3bf118
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-2902670000-bedc76a34742fd6dfb17
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ua-2004910000-f1cca2c7acf26e1d270f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0600900000-49970dbbdce36c851ffb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.2193739	predicted	DarkChem Lite v0.1.0
[M-H]-	189.09671	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.4923739	predicted	DarkChem Lite v0.1.0
[M+H]+	191.45471	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.5153739	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.07573	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties