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: 7954
Patents: 432.8672 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	433.874476	169.6
[M+Na]+	455.856418	162.2
[M-H]-	431.859924	159.2
[M+NH4]+	450.901023	175.8
[M+K]+	471.830358	171.5
[M+H-H2O]+	415.864460	157.8
[M+HCOO]-	477.865401	178.3
[M+CH3COO]-	491.881051	208.6
[M+Na-2H]-	453.841866	152.3
[M]+	432.86665142	162.9
[M]-	432.86774858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe