CID 15227800

94345-95-6

Structural Information

Molecular Formula
C16H15I2NO4
SMILES
COC1=CC=C(C=C1)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I
InChI
InChI=1S/C16H15I2NO4/c1-22-10-2-4-11(5-3-10)23-15-12(17)6-9(7-13(15)18)8-14(19)16(20)21/h2-7,14H,8,19H2,1H3,(H,20,21)/t14-/m0/s1
InChIKey
UBTILXPOSFIMMG-AWEZNQCLSA-N
Compound name
(2S)-2-amino-3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.90906 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.91634 200.8
[M+Na]+ 561.89828 195.8
[M+NH4]+ 556.94288 197.6
[M+K]+ 577.87222 197.1
[M-H]- 537.90178 191.1
[M+Na-2H]- 559.88373 183.2
[M]+ 538.90851 195.2
[M]- 538.90961 195.2
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.