CID 21960461

Diisostearyl adipate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4118
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 274.7
[M+Na]+ 673.61056 280.2
[M-H]- 649.61406 259.6
[M+NH4]+ 668.65516 279.7
[M+K]+ 689.58450 284.8
[M+H-H2O]+ 633.61860 275.8
[M+HCOO]- 695.61954 273.5
[M+CH3COO]- 709.63519 278.9
[M+Na-2H]- 671.59601 257.6
[M]+ 650.62079 275.4
[M]- 650.62189 275.4
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