CID 9305

3,5-diiodo-l-tyrosine

Structural Information

Molecular Formula
C9H9I2NO3
SMILES
C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
InChIKey
NYPYHUZRZVSYKL-ZETCQYMHSA-N
Compound name
(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

928
References

7912
Patents

432.8672 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.87448 169.6
[M+Na]+ 455.85642 162.2
[M-H]- 431.85992 159.2
[M+NH4]+ 450.90102 175.8
[M+K]+ 471.83036 171.5
[M+H-H2O]+ 415.86446 157.8
[M+HCOO]- 477.86540 178.3
[M+CH3COO]- 491.88105 208.6
[M+Na-2H]- 453.84187 152.3
[M]+ 432.86665 162.9
[M]- 432.86775 162.9
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.