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]+ 731.75418 221.6
[M+Na]+ 753.73612 207.8
[M-H]- 729.73962 211.6
[M+NH4]+ 748.78072 217.9
[M+K]+ 769.71006 220.6
[M+H-H2O]+ 713.74416 207.3
[M+HCOO]- 775.74510 219.9
[M+CH3COO]- 789.76075 241.1
[M+Na-2H]- 751.72157 201.1
[M]+ 730.74635 216.9
[M]- 730.74745 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.