CID 165365599

2-oxiraneoctanoic acid, 3-octyl-, 2,3-bis(acetyloxy)propyl ester

Structural Information

Molecular Formula
C25H44O7
SMILES
CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC(COC(=O)C)OC(=O)C
InChI
InChI=1S/C25H44O7/c1-4-5-6-7-9-12-15-23-24(32-23)16-13-10-8-11-14-17-25(28)30-19-22(31-21(3)27)18-29-20(2)26/h22-24H,4-19H2,1-3H3
InChIKey
SOBPBYLGGPYGKR-UHFFFAOYSA-N
Compound name
2,3-diacetyloxypropyl 8-(3-octyloxiran-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.30872 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.31600 216.2
[M+Na]+ 479.29794 218.4
[M-H]- 455.30144 214.5
[M+NH4]+ 474.34254 228.5
[M+K]+ 495.27188 216.0
[M+H-H2O]+ 439.30598 207.7
[M+HCOO]- 501.30692 232.6
[M+CH3COO]- 515.32257 236.6
[M+Na-2H]- 477.28339 210.5
[M]+ 456.30817 228.2
[M]- 456.30927 228.2
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

No patent data available for this compound.