Metabolite Monoiodothyronine

Name

Monoiodothyronine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 399.184
Monoisotopic: 398.99675

Chemical Formula

C₁₅H₁₄INO₄

InChI Key

SXQVOFSDWXYIRP-ZDUSSCGKSA-N

InChI

InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1

IUPAC Name

(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0009000000-740d41056d5d22dfa81a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-2009000000-f134e3d86431024be423
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f79-0009000000-09fa1dc1463fa0e992db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f9j-0119000000-e11a9eed8a679a451af4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0frf-1095000000-ac079f23a645f1f56c27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-1798000000-e7db2fd6110def459a08

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.17822	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.53621	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.18945	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties