CID 110527

Nonanoic acid, 1,1'-(2-ethyl-2-(hydroxymethyl)-1,3-propanediyl) ester

Structural Information

Molecular Formula
C24H46O5
SMILES
CCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCC
InChI
InChI=1S/C24H46O5/c1-4-7-9-11-13-15-17-22(26)28-20-24(6-3,19-25)21-29-23(27)18-16-14-12-10-8-5-2/h25H,4-21H2,1-3H3
InChIKey
OSWACFGNXYGNIT-UHFFFAOYSA-N
Compound name
[2-(hydroxymethyl)-2-(nonanoyloxymethyl)butyl] nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.33453 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.341806 212.9
[M+Na]+ 437.323748 215.5
[M-H]- 413.327254 201.0
[M+NH4]+ 432.368353 211.8
[M+K]+ 453.297688 209.8
[M+H-H2O]+ 397.331790 205.6
[M+HCOO]- 459.332731 219.5
[M+CH3COO]- 473.348381 226.8
[M+Na-2H]- 435.309196 208.8
[M]+ 414.33398142 211.4
[M]- 414.33507858 211.4
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

No patent data available for this compound.