CID 3047429

2,2'-(oxybis((2-chloro-4,1-phenylene)oxy))bisoctanoic acid

Structural Information

Molecular Formula
C28H36Cl2O7
SMILES
CCCCCCC(C(=O)O)OC1=C(C=C(C=C1)OC2=CC(=C(C=C2)OC(CCCCCC)C(=O)O)Cl)Cl
InChI
InChI=1S/C28H36Cl2O7/c1-3-5-7-9-11-25(27(31)32)36-23-15-13-19(17-21(23)29)35-20-14-16-24(22(30)18-20)37-26(28(33)34)12-10-8-6-4-2/h13-18,25-26H,3-12H2,1-2H3,(H,31,32)(H,33,34)
InChIKey
FBUVZAKPVYKLGU-UHFFFAOYSA-N
Compound name
2-[4-[4-(1-carboxyheptoxy)-3-chlorophenoxy]-2-chlorophenoxy]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.18384 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.19112 225.6
[M+Na]+ 577.17306 228.6
[M-H]- 553.17656 227.9
[M+NH4]+ 572.21766 230.3
[M+K]+ 593.14700 223.4
[M+H-H2O]+ 537.18110 218.3
[M+HCOO]- 599.18204 231.1
[M+CH3COO]- 613.19769 246.3
[M+Na-2H]- 575.15851 218.4
[M]+ 554.18329 237.6
[M]- 554.18439 237.6
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.