CID 11486113

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-ethylhexyl ester

Structural Information

Molecular Formula
C25H42O3
SMILES
CCCCC(CC)COC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C25H42O3/c1-9-11-12-18(10-2)17-28-22(26)14-13-19-15-20(24(3,4)5)23(27)21(16-19)25(6,7)8/h15-16,18,27H,9-14,17H2,1-8H3
InChIKey
YSLFJMFSTOJEDL-UHFFFAOYSA-N
Compound name
2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

593
Patents

390.3134 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.320676 201.9
[M+Na]+ 413.302618 205.5
[M-H]- 389.306124 203.1
[M+NH4]+ 408.347223 213.8
[M+K]+ 429.276558 202.4
[M+H-H2O]+ 373.310660 195.7
[M+HCOO]- 435.311601 215.4
[M+CH3COO]- 449.327251 225.9
[M+Na-2H]- 411.288066 199.0
[M]+ 390.31285142 208.2
[M]- 390.31394858 208.2
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