CID 38855

Propylene glycol dipelargonate

Structural Information

Molecular Formula
C21H40O4
SMILES
CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC
InChI
InChI=1S/C21H40O4/c1-4-6-8-10-12-14-16-20(22)24-18-19(3)25-21(23)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3
InChIKey
SGRCVQDBWHCTIS-UHFFFAOYSA-N
Compound name
2-nonanoyloxypropyl nonanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5923
Patents

356.29266 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.299936 197.9
[M+Na]+ 379.281878 198.8
[M-H]- 355.285384 195.6
[M+NH4]+ 374.326483 204.7
[M+K]+ 395.255818 196.9
[M+H-H2O]+ 339.289920 190.5
[M+HCOO]- 401.290861 215.1
[M+CH3COO]- 415.306511 219.1
[M+Na-2H]- 377.267326 193.3
[M]+ 356.29211142 207.2
[M]- 356.29320858 207.2
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