CID 644280

5817-39-0

Structural Information

Molecular Formula
C15H12I3NO4
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I
InChI
InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1
InChIKey
HZCBWYNLGPIQRK-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1477
References

4034
Patents

650.7901 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.79738 205.4
[M+Na]+ 673.77932 194.4
[M+NH4]+ 668.82392 199.1
[M+K]+ 689.75326 198.6
[M-H]- 649.78282 192.4
[M+Na-2H]- 671.76477 185.1
[M]+ 650.78955 197.7
[M]- 650.79065 197.7
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