CID 3054109

2-(4-(4-((1-carboxyheptyl)oxy)-3-methylphenoxy)phenoxy)octanoic acid

Structural Information

Molecular Formula
C29H40O7
SMILES
CCCCCCC(C(=O)O)OC1=CC=C(C=C1)OC2=CC(=C(C=C2)OC(CCCCCC)C(=O)O)C
InChI
InChI=1S/C29H40O7/c1-4-6-8-10-12-26(28(30)31)35-23-16-14-22(15-17-23)34-24-18-19-25(21(3)20-24)36-27(29(32)33)13-11-9-7-5-2/h14-20,26-27H,4-13H2,1-3H3,(H,30,31)(H,32,33)
InChIKey
XELNWKHCERZVPT-UHFFFAOYSA-N
Compound name
2-[4-[4-(1-carboxyheptoxy)-3-methylphenoxy]phenoxy]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.2774 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.28468 225.7
[M+Na]+ 523.26662 225.7
[M-H]- 499.27012 227.5
[M+NH4]+ 518.31122 230.2
[M+K]+ 539.24056 223.0
[M+H-H2O]+ 483.27466 215.6
[M+HCOO]- 545.27560 239.4
[M+CH3COO]- 559.29125 241.2
[M+Na-2H]- 521.25207 218.5
[M]+ 500.27685 233.4
[M]- 500.27795 233.4
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.