CID 70706

Dioctadecyl adipate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

768
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

literature stripe

Patent stripe

patents stripe