CID 42606157

Diisocetyl dodecanedioate

Structural Information

Molecular Formula
C44H86O4
SMILES
CC(C)CCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C44H86O4/c1-41(2)35-29-23-17-11-7-5-9-15-21-27-33-39-47-43(45)37-31-25-19-13-14-20-26-32-38-44(46)48-40-34-28-22-16-10-6-8-12-18-24-30-36-42(3)4/h41-42H,5-40H2,1-4H3
InChIKey
HIIPJZUJGNLWJQ-UHFFFAOYSA-N
Compound name
bis(14-methylpentadecyl) dodecanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

260
Patents

678.6526 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.659876 281.3
[M+Na]+ 701.641818 286.5
[M-H]- 677.645324 265.4
[M+NH4]+ 696.686423 286.3
[M+K]+ 717.615758 291.9
[M+H-H2O]+ 661.649860 282.2
[M+HCOO]- 723.650801 279.3
[M+CH3COO]- 737.666451 284.2
[M+Na-2H]- 699.627266 263.3
[M]+ 678.65205142 282.0
[M]- 678.65314858 282.0
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