CID 14839733

Propanediol dipelargonate

Structural Information

Molecular Formula
C21H40O4
SMILES
CCCCCCCCC(=O)OCCCOC(=O)CCCCCCCC
InChI
InChI=1S/C21H40O4/c1-3-5-7-9-11-13-16-20(22)24-18-15-19-25-21(23)17-14-12-10-8-6-4-2/h3-19H2,1-2H3
InChIKey
DKEVPXLUNUYNBV-UHFFFAOYSA-N
Compound name
3-nonanoyloxypropyl nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

143
Patents

356.29266 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.29994 197.3
[M+Na]+ 379.28188 198.5
[M-H]- 355.28538 195.0
[M+NH4]+ 374.32648 210.3
[M+K]+ 395.25582 196.0
[M+H-H2O]+ 339.28992 189.8
[M+HCOO]- 401.29086 215.6
[M+CH3COO]- 415.30651 218.3
[M+Na-2H]- 377.26733 194.0
[M]+ 356.29211 207.3
[M]- 356.29321 207.3
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