CID 5920

Liothyronine

Structural Information

Molecular Formula
C15H12I3NO4
SMILES
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O
InChI
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
InChIKey
AUYYCJSJGJYCDS-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

28945
References

68263
Patents

650.7901 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.79738 205.4
[M+Na]+ 673.77932 192.1
[M-H]- 649.78282 195.4
[M+NH4]+ 668.82392 203.7
[M+K]+ 689.75326 204.7
[M+H-H2O]+ 633.78736 191.3
[M+HCOO]- 695.78830 207.4
[M+CH3COO]- 709.80395 235.6
[M+Na-2H]- 671.76477 185.1
[M]+ 650.78955 198.4
[M]- 650.79065 198.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.