CID 221542

106-10-5

Structural Information

Molecular Formula
C22H42O6
SMILES
CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC
InChI
InChI=1S/C22H42O6/c1-3-5-7-9-11-13-21(23)27-19-17-25-15-16-26-18-20-28-22(24)14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey
YJGHMLJGPSVSLF-UHFFFAOYSA-N
Compound name
2-[2-(2-octanoyloxyethoxy)ethoxy]ethyl octanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5603
Patents

402.29813 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.305406 206.2
[M+Na]+ 425.287348 206.7
[M-H]- 401.290854 200.8
[M+NH4]+ 420.331953 214.0
[M+K]+ 441.261288 205.2
[M+H-H2O]+ 385.295390 198.0
[M+HCOO]- 447.296331 221.6
[M+CH3COO]- 461.311981 225.0
[M+Na-2H]- 423.272796 202.7
[M]+ 402.29758142 212.0
[M]- 402.29867858 212.0
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