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 244.9
[M+Na]+ 539.40707 241.4
[M-H]- 515.41057 243.9
[M+NH4]+ 534.45167 229.3
[M+K]+ 555.38101 236.7
[M+H-H2O]+ 499.41511 234.5
[M+HCOO]- 561.41605 232.0
[M+CH3COO]- 575.43170 250.0
[M+Na-2H]- 537.39252 235.3
[M]+ 516.41730 255.0
[M]- 516.41840 255.0
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