CID 170624

Dicetyl dodecanedioate

Structural Information

Molecular Formula
C44H86O4
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-37-41-47-43(45)39-35-31-27-23-24-28-32-36-40-44(46)48-42-38-34-30-26-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKey
RCNQFTSPHJETIT-UHFFFAOYSA-N
Compound name
dihexadecyl dodecanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

678.6526 Da
Monoisotopic Mass

19.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.659876 282.7
[M+Na]+ 701.641818 286.8
[M-H]- 677.645324 263.6
[M+NH4]+ 696.686423 284.4
[M+K]+ 717.615758 291.2
[M+H-H2O]+ 661.649860 282.3
[M+HCOO]- 723.650801 285.4
[M+CH3COO]- 737.666451 283.0
[M+Na-2H]- 699.627266 263.3
[M]+ 678.65205142 283.1
[M]- 678.65314858 283.1
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