CID 3047436

2,2'-(sufonylbis(4,1-phenyleneoxy))bisoctanoic acid

Structural Information

Molecular Formula
C28H38O8S
SMILES
CCCCCCC(C(=O)O)OC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)OC(CCCCCC)C(=O)O
InChI
InChI=1S/C28H38O8S/c1-3-5-7-9-11-25(27(29)30)35-21-13-17-23(18-14-21)37(33,34)24-19-15-22(16-20-24)36-26(28(31)32)12-10-8-6-4-2/h13-20,25-26H,3-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
RZGJVSLAZPMAEO-UHFFFAOYSA-N
Compound name
2-[4-[4-(1-carboxyheptoxy)phenyl]sulfonylphenoxy]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.22876 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.23604 225.1
[M+Na]+ 557.21798 231.3
[M+NH4]+ 552.26258 226.3
[M+K]+ 573.19192 226.4
[M-H]- 533.22148 223.2
[M+Na-2H]- 555.20343 226.4
[M]+ 534.22821 225.4
[M]- 534.22931 225.4
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.