CID 28519

17401-50-2

Structural Information

Molecular Formula
C26H18O10S2
SMILES
C1=CC=C(C(=C1)C(=O)O)OS(=O)(=O)C2=CC=CC(=C2)C3=CC(=CC=C3)S(=O)(=O)OC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C26H18O10S2/c27-25(28)21-11-1-3-13-23(21)35-37(31,32)19-9-5-7-17(15-19)18-8-6-10-20(16-18)38(33,34)36-24-14-4-2-12-22(24)26(29)30/h1-16H,(H,27,28)(H,29,30)
InChIKey
XJRJMDCIUQVYSI-UHFFFAOYSA-N
Compound name
2-[3-[3-(2-carboxyphenoxy)sulfonylphenyl]phenyl]sulfonyloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.0341 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.04138 216.5
[M+Na]+ 577.02332 228.0
[M+NH4]+ 572.06792 219.1
[M+K]+ 592.99726 221.7
[M-H]- 553.02682 219.4
[M+Na-2H]- 575.00877 225.7
[M]+ 554.03355 219.7
[M]- 554.03465 219.7
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.