CID 15920315

L-tyrosine, o-(4-hydroxy-3-iodophenyl)-3,5-diiodo-, ethyl ester

Structural Information

Molecular Formula
C17H16I3NO4
SMILES
CCOC(=O)C(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C=C2)O)I)I)N
InChI
InChI=1S/C17H16I3NO4/c1-2-24-17(23)14(21)7-9-5-12(19)16(13(20)6-9)25-10-3-4-15(22)11(18)8-10/h3-6,8,14,22H,2,7,21H2,1H3
InChIKey
XVBVEMSFGOEYPM-UHFFFAOYSA-N
Compound name
ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.8214 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.82868 211.0
[M+Na]+ 701.81062 197.5
[M-H]- 677.81412 201.5
[M+NH4]+ 696.85522 209.1
[M+K]+ 717.78456 210.2
[M+H-H2O]+ 661.81866 196.5
[M+HCOO]- 723.81960 213.4
[M+CH3COO]- 737.83525 239.9
[M+Na-2H]- 699.79607 190.3
[M]+ 678.82085 205.3
[M]- 678.82195 205.3
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.