Metabolite Reverse triiodothyronine (rT3)

Name

Reverse triiodothyronine (rT3)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

8NZ4Y08T96

CAS number

Not Available

Weight

Average: 650.977
Monoisotopic: 650.79004

Chemical Formula

C₁₅H₁₂I₃NO₄

InChI Key

HZCBWYNLGPIQRK-LBPRGKRZSA-N

InChI

InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1

IUPAC Name

(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-0000049000-2c7e8b4fc1028ee3accd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-2200009000-6fbb5dee3c8c77c053f3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052r-0000095000-f2b1ca776ba4d6660473
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1700659000-8f130b308ed692fbe30f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0010594000-98d286432565a3c4d009
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0900000000-f006b165f4df56d34dac

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.835254	predicted	DarkChem Lite v0.1.0
[M-H]-	203.67397	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.552254	predicted	DarkChem Lite v0.1.0
[M+H]+	206.24498	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.935254	predicted	DarkChem Lite v0.1.0
[M+Na]+	213.65591	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties