CID 3047439

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

Structural Information

Molecular Formula
C28H36Br2O7
SMILES
CCCCCCC(C(=O)O)OC1=C(C=C(C=C1)OC2=CC(=C(C=C2)OC(CCCCCC)C(=O)O)Br)Br
InChI
InChI=1S/C28H36Br2O7/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
OAFRCLMAEAPLAY-UHFFFAOYSA-N
Compound name
2-[2-bromo-4-[3-bromo-4-(1-carboxyheptoxy)phenoxy]phenoxy]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.08276 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.09004 222.9
[M+Na]+ 665.07198 225.4
[M-H]- 641.07548 227.2
[M+NH4]+ 660.11658 228.5
[M+K]+ 681.04592 210.5
[M+H-H2O]+ 625.08002 226.4
[M+HCOO]- 687.08096 230.1
[M+CH3COO]- 701.09661 250.8
[M+Na-2H]- 663.05743 217.5
[M]+ 642.08221 261.3
[M]- 642.08331 261.3
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.