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
1
Annotation Hits

0
References

1
Patents

678.6526 Da
Monoisotopic Mass

19.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.65988 282.7
[M+Na]+ 701.64182 286.8
[M-H]- 677.64532 263.6
[M+NH4]+ 696.68642 284.4
[M+K]+ 717.61576 291.2
[M+H-H2O]+ 661.64986 282.3
[M+HCOO]- 723.65080 285.4
[M+CH3COO]- 737.66645 283.0
[M+Na-2H]- 699.62727 263.3
[M]+ 678.65205 283.1
[M]- 678.65315 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