CID 3017290

2-ethylhexyl 12-(acetoxy)octadecanoate

Structural Information

Molecular Formula
C28H54O4
SMILES
CCCCCCC(CCCCCCCCCCC(=O)OCC(CC)CCCC)OC(=O)C
InChI
InChI=1S/C28H54O4/c1-5-8-10-17-21-27(32-25(4)29)22-18-15-13-11-12-14-16-19-23-28(30)31-24-26(7-3)20-9-6-2/h26-27H,5-24H2,1-4H3
InChIKey
DDGZCTKMHAYRKN-UHFFFAOYSA-N
Compound name
2-ethylhexyl 12-acetyloxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

55
Patents

454.40222 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.40950 226.0
[M+Na]+ 477.39144 234.0
[M-H]- 453.39494 216.2
[M+NH4]+ 472.43604 231.4
[M+K]+ 493.36538 232.9
[M+H-H2O]+ 437.39948 221.0
[M+HCOO]- 499.40042 230.3
[M+CH3COO]- 513.41607 240.1
[M+Na-2H]- 475.37689 215.0
[M]+ 454.40167 227.5
[M]- 454.40277 227.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe