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

241
Patents

678.6526 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.65988 281.3
[M+Na]+ 701.64182 286.5
[M-H]- 677.64532 265.4
[M+NH4]+ 696.68642 286.3
[M+K]+ 717.61576 291.9
[M+H-H2O]+ 661.64986 282.2
[M+HCOO]- 723.65080 279.3
[M+CH3COO]- 737.66645 284.2
[M+Na-2H]- 699.62727 263.3
[M]+ 678.65205 282.0
[M]- 678.65315 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