CID 133192

Chebi:176513

Structural Information

Molecular Formula
C15H12I3NO7S
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)O)I
InChI
InChI=1S/C15H12I3NO7S/c16-9-3-7(4-12(19)15(20)21)1-2-13(9)25-8-5-10(17)14(11(18)6-8)26-27(22,23)24/h1-3,5-6,12H,4,19H2,(H,20,21)(H,22,23,24)/t12-/m0/s1
InChIKey
BWRJFXXHPZMDPS-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)-3-iodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

730.7469 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.754176 221.6
[M+Na]+ 753.736118 207.8
[M-H]- 729.739624 211.6
[M+NH4]+ 748.780723 217.9
[M+K]+ 769.710058 220.6
[M+H-H2O]+ 713.744160 207.3
[M+HCOO]- 775.745101 219.9
[M+CH3COO]- 789.760751 241.1
[M+Na-2H]- 751.721566 201.1
[M]+ 730.74635142 216.9
[M]- 730.74744858 216.9
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

No patent data available for this compound.