CID 113166

Einecs 264-050-7

Structural Information

Molecular Formula
C26H42O5
SMILES
CCCCCCCCCCCCC(C(=O)O)OC1=CC(=C(C=C1)OC(=O)C)C(C)(C)C
InChI
InChI=1S/C26H42O5/c1-6-7-8-9-10-11-12-13-14-15-16-24(25(28)29)31-21-17-18-23(30-20(2)27)22(19-21)26(3,4)5/h17-19,24H,6-16H2,1-5H3,(H,28,29)
InChIKey
CHHPAKDBYQWWTL-UHFFFAOYSA-N
Compound name
2-(4-acetyloxy-3-tert-butylphenoxy)tetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

434.30322 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.31050 213.3
[M+Na]+ 457.29244 214.8
[M-H]- 433.29594 213.5
[M+NH4]+ 452.33704 222.5
[M+K]+ 473.26638 211.9
[M+H-H2O]+ 417.30048 205.5
[M+HCOO]- 479.30142 227.6
[M+CH3COO]- 493.31707 231.7
[M+Na-2H]- 455.27789 208.4
[M]+ 434.30267 221.6
[M]- 434.30377 221.6
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

patents stripe