CID 3050128

65861-64-5

Structural Information

Molecular Formula
C20H38O4
SMILES
CCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCC
InChI
InChI=1S/C20H38O4/c1-5-7-9-11-13-15-19(21)23-17(3)18(4)24-20(22)16-14-12-10-8-6-2/h17-18H,5-16H2,1-4H3
InChIKey
HGIBOQOHNCCCOC-UHFFFAOYSA-N
Compound name
3-octanoyloxybutan-2-yl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

342.277 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.28428 193.5
[M+Na]+ 365.26622 194.7
[M-H]- 341.26972 191.5
[M+NH4]+ 360.31082 206.9
[M+K]+ 381.24016 193.5
[M+H-H2O]+ 325.27426 186.5
[M+HCOO]- 387.27520 210.1
[M+CH3COO]- 401.29085 217.0
[M+Na-2H]- 363.25167 188.3
[M]+ 342.27645 201.8
[M]- 342.27755 201.8
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