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 226.5
[M+Na]+ 541.22302 225.4
[M-H]- 517.22652 227.8
[M+NH4]+ 536.26762 230.2
[M+K]+ 557.19696 221.7
[M+H-H2O]+ 501.23106 216.8
[M+HCOO]- 563.23200 234.6
[M+CH3COO]- 577.24765 240.5
[M+Na-2H]- 539.20847 218.3
[M]+ 518.23325 234.3
[M]- 518.23435 234.3
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.