CID 458169

2-[4-(carboxymethyloxy)-2,5-bis(2,4,6-trimethylphenyl)phenoxy]acetic acid

Structural Information

Molecular Formula
C28H30O6
SMILES
CC1=CC(=C(C(=C1)C)C2=CC(=C(C=C2OCC(=O)O)C3=C(C=C(C=C3C)C)C)OCC(=O)O)C
InChI
InChI=1S/C28H30O6/c1-15-7-17(3)27(18(4)8-15)21-11-24(34-14-26(31)32)22(12-23(21)33-13-25(29)30)28-19(5)9-16(2)10-20(28)6/h7-12H,13-14H2,1-6H3,(H,29,30)(H,31,32)
InChIKey
ZAXFXRUHZVSGRU-UHFFFAOYSA-N
Compound name
2-[4-(carboxymethoxy)-2,5-bis(2,4,6-trimethylphenyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.20422 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.21150 211.7
[M+Na]+ 485.19344 219.2
[M-H]- 461.19694 219.7
[M+NH4]+ 480.23804 219.2
[M+K]+ 501.16738 215.5
[M+H-H2O]+ 445.20148 201.9
[M+HCOO]- 507.20242 228.5
[M+CH3COO]- 521.21807 239.2
[M+Na-2H]- 483.17889 205.6
[M]+ 462.20367 218.7
[M]- 462.20477 218.7
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.