PubChemLite - Thyroxine sulfate (C15H11I4NO7S)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I)I)C[C@@H](C(=O)O)N

InChI

InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/t12-/m0/s1

InChIKey

QYXIJUZWSSQICT-LBPRGKRZSA-N

Compound name

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

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	857.65078	227.7
[M+Na]+	879.63272	212.5
[M-H]-	855.63622	219.8
[M+NH4]+	874.67732	222.6
[M+K]+	895.60666	226.1
[M+H-H2O]+	839.64076	215.0
[M+HCOO]-	901.64170	223.3
[M+CH3COO]-	915.65735	248.9
[M+Na-2H]-	877.61817	205.8
[M]+	856.64295	222.2
[M]-	856.64405	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

857.65078

227.7

[M+Na]+

879.63272

212.5

[M-H]-

855.63622

219.8

[M+NH4]+

874.67732

222.6

[M+K]+

895.60666

226.1

[M+H-H2O]+

839.64076

215.0

[M+HCOO]-

901.64170

223.3

[M+CH3COO]-

915.65735

248.9

[M+Na-2H]-

877.61817

205.8

[M]+

856.64295

222.2

[M]-

856.64405

222.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Thyroxine sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe