CID 44152986

Ethylhexyl hydroxystearate benzoate

Structural Information

Molecular Formula
C33H56O4
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OCC(CC)CCCC)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C33H56O4/c1-4-7-9-19-25-31(37-33(35)30-23-17-16-18-24-30)26-20-14-12-10-11-13-15-21-27-32(34)36-28-29(6-3)22-8-5-2/h16-18,23-24,29,31H,4-15,19-22,25-28H2,1-3H3
InChIKey
XXBRKPHRUVBTQS-UHFFFAOYSA-N
Compound name
[18-(2-ethylhexoxy)-18-oxooctadecan-7-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

73
Patents

516.41785 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.42513 239.8
[M+Na]+ 539.40707 245.5
[M+NH4]+ 534.45167 240.2
[M+K]+ 555.38101 237.1
[M-H]- 515.41057 238.7
[M+Na-2H]- 537.39252 238.9
[M]+ 516.41730 239.9
[M]- 516.41840 239.9
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