CID 6451797

3',5'-diiodo-l-thyronine

Structural Information

Molecular Formula
C15H13I2NO4
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)OC2=CC(=C(C(=C2)I)O)I
InChI
InChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)/t13-/m0/s1
InChIKey
LROTZSUGDZPWDN-ZDUSSCGKSA-N
Compound name
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

45
References

57
Patents

524.8934 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.90068 198.1
[M+Na]+ 547.88262 192.9
[M+NH4]+ 542.92722 194.8
[M+K]+ 563.85656 194.5
[M-H]- 523.88612 188.1
[M+Na-2H]- 545.86807 180.3
[M]+ 524.89285 192.4
[M]- 524.89395 192.4
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

patents stripe