CID 66933

Diethylene glycol dipelargonate

Structural Information

Molecular Formula
C22H42O5
SMILES
CCCCCCCCC(=O)OCCOCCOC(=O)CCCCCCCC
InChI
InChI=1S/C22H42O5/c1-3-5-7-9-11-13-15-21(23)26-19-17-25-18-20-27-22(24)16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey
RTGQGAXEHFZMBG-UHFFFAOYSA-N
Compound name
2-(2-nonanoyloxyethoxy)ethyl nonanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

684
Patents

386.30322 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.31050 204.1
[M+Na]+ 409.29244 204.8
[M-H]- 385.29594 201.5
[M+NH4]+ 404.33704 210.5
[M+K]+ 425.26638 202.6
[M+H-H2O]+ 369.30048 196.1
[M+HCOO]- 431.30142 218.8
[M+CH3COO]- 445.31707 223.1
[M+Na-2H]- 407.27789 200.4
[M]+ 386.30267 215.9
[M]- 386.30377 215.9
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