CID 200044

Iodosulphalein

Structural Information

Molecular Formula
C20H10I4O10S2
SMILES
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3I)I)I)I)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C20H10I4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)
InChIKey
YYVOYDMNMPKSAV-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[1-(4-hydroxy-3-sulfophenyl)-4,5,6,7-tetraiodo-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

981.5894 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.59668 242.9
[M+Na]+ 1004.5786 230.5
[M+NH4]+ 999.62322 235.7
[M+K]+ 1020.5526 233.3
[M-H]- 980.58212 230.9
[M+Na-2H]- 1002.5641 225.6
[M]+ 981.58885 236.1
[M]- 981.58995 236.1
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.