CID 7831

106-84-3

Structural Information

Molecular Formula
C26H50O3
SMILES
CCCCCCCCC1C(O1)CCCCCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C26H50O3/c1-3-5-7-9-12-16-20-24-25(29-24)21-17-13-11-14-18-22-26(27)28-23-19-15-10-8-6-4-2/h24-25H,3-23H2,1-2H3
InChIKey
FIBARIGPBPUBHC-UHFFFAOYSA-N
Compound name
octyl 8-(3-octyloxiran-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2325
Patents

410.376 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.38328 210.8
[M+Na]+ 433.36522 212.9
[M-H]- 409.36872 213.0
[M+NH4]+ 428.40982 216.3
[M+K]+ 449.33916 208.5
[M+H-H2O]+ 393.37326 201.8
[M+HCOO]- 455.37420 227.5
[M+CH3COO]- 469.38985 232.4
[M+Na-2H]- 431.35067 207.5
[M]+ 410.37545 224.4
[M]- 410.37655 224.4
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