CID 67337

142-20-1

Structural Information

Molecular Formula
C44H86O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H86O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(45)50-41-39-48-37-35-47-36-38-49-40-42-51-44(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKey
MQFYRUGXOJAUQK-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-octadecanoyloxyethoxy)ethoxy]ethoxy]ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

9213
Patents

726.6373 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.64458 290.9
[M+Na]+ 749.62652 293.5
[M-H]- 725.63002 273.8
[M+NH4]+ 744.67112 294.9
[M+K]+ 765.60046 297.6
[M+H-H2O]+ 709.63456 291.1
[M+HCOO]- 771.63550 293.7
[M+CH3COO]- 785.65115 287.3
[M+Na-2H]- 747.61197 270.4
[M]+ 726.63675 292.1
[M]- 726.63785 292.1
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