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
1
Annotation Hits

0
References

626
Patents

390.3134 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.32068 201.9
[M+Na]+ 413.30262 205.5
[M-H]- 389.30612 203.1
[M+NH4]+ 408.34722 213.8
[M+K]+ 429.27656 202.4
[M+H-H2O]+ 373.31066 195.7
[M+HCOO]- 435.31160 215.4
[M+CH3COO]- 449.32725 225.9
[M+Na-2H]- 411.28807 199.0
[M]+ 390.31285 208.2
[M]- 390.31395 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