CID 8847

2-ethylhexyl epoxystearate

Structural Information

Molecular Formula
C26H50O3
SMILES
CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C26H50O3/c1-4-7-9-10-12-15-19-24-25(29-24)20-16-13-11-14-17-21-26(27)28-22-23(6-3)18-8-5-2/h23-25H,4-22H2,1-3H3
InChIKey
PUYRISKXBBQECH-UHFFFAOYSA-N
Compound name
2-ethylhexyl 8-(3-octyloxiran-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

217
Patents

410.376 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.38328 211.0
[M+Na]+ 433.36522 212.9
[M-H]- 409.36872 213.2
[M+NH4]+ 428.40982 216.4
[M+K]+ 449.33916 208.9
[M+H-H2O]+ 393.37326 202.1
[M+HCOO]- 455.37420 226.7
[M+CH3COO]- 469.38985 233.1
[M+Na-2H]- 431.35067 206.5
[M]+ 410.37545 224.0
[M]- 410.37655 224.0
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