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
2
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]+ 605.85748 216.5
[M+Na]+ 627.83942 207.6
[M-H]- 603.84292 207.7
[M+NH4]+ 622.88402 216.3
[M+K]+ 643.81336 216.4
[M+H-H2O]+ 587.84746 202.2
[M+HCOO]- 649.84840 219.3
[M+CH3COO]- 663.86405 229.7
[M+Na-2H]- 625.82487 197.5
[M]+ 604.84965 213.7
[M]- 604.85075 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.