CID 109827

Propylene glycol diundecanoate

Structural Information

Molecular Formula
C25H48O4
SMILES
CCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCC
InChI
InChI=1S/C25H48O4/c1-4-6-8-10-12-14-16-18-20-24(26)28-22-23(3)29-25(27)21-19-17-15-13-11-9-7-5-2/h23H,4-22H2,1-3H3
InChIKey
KRQMPRFXIVBULR-UHFFFAOYSA-N
Compound name
2-undecanoyloxypropyl undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

186
Patents

412.35526 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.36254 215.8
[M+Na]+ 435.34448 215.1
[M-H]- 411.34798 205.4
[M+NH4]+ 430.38908 219.5
[M+K]+ 451.31842 212.1
[M+H-H2O]+ 395.35252 207.7
[M+HCOO]- 457.35346 223.5
[M+CH3COO]- 471.36911 230.7
[M+Na-2H]- 433.32993 209.2
[M]+ 412.35471 217.4
[M]- 412.35581 217.4
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

patents stripe