CID 117853

Hexanediol distearate

Structural Information

Molecular Formula
C42H82O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41(43)45-39-35-31-32-36-40-46-42(44)38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKey
TWXPKKOLCJDQBY-UHFFFAOYSA-N
Compound name
6-octadecanoyloxyhexyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

362
Patents

650.62134 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.62862 276.1
[M+Na]+ 673.61056 280.5
[M-H]- 649.61406 257.7
[M+NH4]+ 668.65516 277.8
[M+K]+ 689.58450 284.1
[M+H-H2O]+ 633.61860 275.9
[M+HCOO]- 695.61954 279.6
[M+CH3COO]- 709.63519 277.6
[M+Na-2H]- 671.59601 257.5
[M]+ 650.62079 276.5
[M]- 650.62189 276.5
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