CID 123675

3,5-diiodothyronine

Structural Information

Molecular Formula
C15H13I2NO4
SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I
InChI
InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)
InChIKey
ZHSOTLOTTDYIIK-UHFFFAOYSA-N
Compound name
2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

163
References

1472
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