CID 131769814

3',5'-diiodo-l-thyronine 4'-o-sulfate

Structural Information

Molecular Formula
C15H13I2NO7S
SMILES
C1=CC(=CC=C1C[C@H](C(=O)O)N)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I
InChI
InChI=1S/C15H13I2NO7S/c16-11-6-10(7-12(17)14(11)25-26(21,22)23)24-9-3-1-8(2-4-9)5-13(18)15(19)20/h1-4,6-7,13H,5,18H2,(H,19,20)(H,21,22,23)/t13-/m1/s1
InChIKey
BVGCAAVTXFZYKS-CYBMUJFWSA-N
Compound name
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.8502 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.857476 216.5
[M+Na]+ 627.839418 207.6
[M-H]- 603.842924 207.7
[M+NH4]+ 622.884023 216.3
[M+K]+ 643.813358 216.4
[M+H-H2O]+ 587.847460 202.2
[M+HCOO]- 649.848401 219.3
[M+CH3COO]- 663.864051 229.7
[M+Na-2H]- 625.824866 197.5
[M]+ 604.84965142 213.7
[M]- 604.85074858 213.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.