CID 127627

79520-77-7

Structural Information

Molecular Formula
C26H34O6
SMILES
CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C26H34O6/c1-25(2,23(27)28)14-8-16-31-20-12-13-22(21(18-20)19-10-6-5-7-11-19)32-17-9-15-26(3,4)24(29)30/h5-7,10-13,18H,8-9,14-17H2,1-4H3,(H,27,28)(H,29,30)
InChIKey
RPGQBVHHFQUGBU-UHFFFAOYSA-N
Compound name
5-[4-(4-carboxy-4-methylpentoxy)-3-phenylphenoxy]-2,2-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

3
Patents

442.23553 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.24281 208.7
[M+Na]+ 465.22475 210.8
[M-H]- 441.22825 211.3
[M+NH4]+ 460.26935 215.9
[M+K]+ 481.19869 207.9
[M+H-H2O]+ 425.23279 200.3
[M+HCOO]- 487.23373 222.2
[M+CH3COO]- 501.24938 228.5
[M+Na-2H]- 463.21020 208.5
[M]+ 442.23498 213.9
[M]- 442.23608 213.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe