CID 3047435

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

Structural Information

Molecular Formula
C28H38O7S
SMILES
CCCCCCC(C(=O)O)OC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)OC(CCCCCC)C(=O)O
InChI
InChI=1S/C28H38O7S/c1-3-5-7-9-11-25(27(29)30)34-21-13-17-23(18-14-21)36(33)24-19-15-22(16-20-24)35-26(28(31)32)12-10-8-6-4-2/h13-20,25-26H,3-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
SNVZTBAQFJZTKT-UHFFFAOYSA-N
Compound name
2-[4-[4-(1-carboxyheptoxy)phenyl]sulfinylphenoxy]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2338 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.24108 223.2
[M+Na]+ 541.22302 229.9
[M+NH4]+ 536.26762 225.4
[M+K]+ 557.19696 224.0
[M-H]- 517.22652 222.5
[M+Na-2H]- 539.20847 224.6
[M]+ 518.23325 223.9
[M]- 518.23435 223.9
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.