CID 107564

3,3'-diiodo-l-thyronine

Structural Information

Molecular Formula
C15H13I2NO4
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C=C2)O)I
InChI
InChI=1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/t12-/m0/s1
InChIKey
CPCJBZABTUOGNM-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

103
References

461
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 197.8
[M+Na]+ 547.88262 189.5
[M-H]- 523.88612 189.1
[M+NH4]+ 542.92722 200.4
[M+K]+ 563.85656 197.9
[M+H-H2O]+ 507.89066 183.9
[M+HCOO]- 569.89160 205.6
[M+CH3COO]- 583.90725 222.2
[M+Na-2H]- 545.86807 179.1
[M]+ 524.89285 191.7
[M]- 524.89395 191.7
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

patents stripe