CID 24837736

Triethylene glycol dibehenate

Structural Information

Molecular Formula
C50H98O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C50H98O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(51)55-47-45-53-43-44-54-46-48-56-50(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-48H2,1-2H3
InChIKey
RXJWAZRJMISPGN-UHFFFAOYSA-N
Compound name
2-[2-(2-docosanoyloxyethoxy)ethoxy]ethyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

794.7363 Da
Monoisotopic Mass

20.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.74358 307.3
[M+Na]+ 817.72552 309.4
[M-H]- 793.72902 287.3
[M+NH4]+ 812.77012 310.5
[M+K]+ 833.69946 316.0
[M+H-H2O]+ 777.73356 306.7
[M+HCOO]- 839.73450 307.8
[M+CH3COO]- 853.75015 301.4
[M+Na-2H]- 815.71097 284.8
[M]+ 794.73575 308.4
[M]- 794.73685 308.4
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