CID 44150672

Glycol dibehenate

Structural Information

Molecular Formula
C46H90O4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C46H90O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(47)49-43-44-50-46(48)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3
InChIKey
ZAXRTBFZGJJUGM-UHFFFAOYSA-N
Compound name
2-docosanoyloxyethyl docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

745
Patents

706.6839 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.69118 289.2
[M+Na]+ 729.67312 293.0
[M-H]- 705.67662 269.4
[M+NH4]+ 724.71772 290.9
[M+K]+ 745.64706 298.2
[M+H-H2O]+ 689.68116 288.7
[M+HCOO]- 751.68210 291.2
[M+CH3COO]- 765.69775 288.3
[M+Na-2H]- 727.65857 269.1
[M]+ 706.68335 289.6
[M]- 706.68445 289.6
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