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 223.2
[M+Na]+ 577.02332 227.0
[M-H]- 553.02682 232.0
[M+NH4]+ 572.06792 224.6
[M+K]+ 592.99726 223.3
[M+H-H2O]+ 537.03136 213.1
[M+HCOO]- 599.03230 230.4
[M+CH3COO]- 613.04795 237.8
[M+Na-2H]- 575.00877 227.0
[M]+ 554.03355 228.8
[M]- 554.03465 228.8
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.