CID 9896421

Diglycerin distearate

Structural Information

Molecular Formula
C42H82O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C42H82O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)48-37-39(43)35-47-36-40(44)38-49-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3
InChIKey
CFLUVFXTJIEQTE-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(2-hydroxy-3-octadecanoyloxypropoxy)propyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2092
Patents

698.6061 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.61338 281.0
[M+Na]+ 721.59532 282.8
[M-H]- 697.59882 266.8
[M+NH4]+ 716.63992 283.6
[M+K]+ 737.56926 287.3
[M+H-H2O]+ 681.60336 280.1
[M+HCOO]- 743.60430 276.3
[M+CH3COO]- 757.61995 278.9
[M+Na-2H]- 719.58077 261.0
[M]+ 698.60555 279.9
[M]- 698.60665 279.9
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