CID 57076571

Dihexyldecyl sebacate

Structural Information

Molecular Formula
C42H82O4
SMILES
CCCCCCCCC(CCCCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChI
InChI=1S/C42H82O4/c1-5-9-13-17-21-27-33-39(31-25-15-11-7-3)37-45-41(43)35-29-23-19-20-24-30-36-42(44)46-38-40(32-26-16-12-8-4)34-28-22-18-14-10-6-2/h39-40H,5-38H2,1-4H3
InChIKey
JKPCEPUDNRHOCV-UHFFFAOYSA-N
Compound name
bis(2-hexyldecyl) decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

650.62134 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.62862 278.8
[M+Na]+ 673.61056 278.7
[M+NH4]+ 668.65516 280.3
[M+K]+ 689.58450 279.5
[M-H]- 649.61406 262.4
[M+Na-2H]- 671.59601 275.8
[M]+ 650.62079 274.7
[M]- 650.62189 274.7
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