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
1
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]+ 415.34181 212.9
[M+Na]+ 437.32375 215.5
[M-H]- 413.32725 201.0
[M+NH4]+ 432.36835 211.8
[M+K]+ 453.29769 209.8
[M+H-H2O]+ 397.33179 205.6
[M+HCOO]- 459.33273 219.5
[M+CH3COO]- 473.34838 226.8
[M+Na-2H]- 435.30920 208.8
[M]+ 414.33398 211.4
[M]- 414.33508 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.