CID 22236712

Diisooctyl dodecanedioate

Structural Information

Molecular Formula
C28H54O4
SMILES
CC(C)CCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C28H54O4/c1-25(2)19-13-11-17-23-31-27(29)21-15-9-7-5-6-8-10-16-22-28(30)32-24-18-12-14-20-26(3)4/h25-26H,5-24H2,1-4H3
InChIKey
SKVONPNVOSXTBD-UHFFFAOYSA-N
Compound name
bis(6-methylheptyl) dodecanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

454.40222 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.40950 226.0
[M+Na]+ 477.39144 234.0
[M-H]- 453.39494 216.2
[M+NH4]+ 472.43604 231.4
[M+K]+ 493.36538 232.9
[M+H-H2O]+ 437.39948 221.0
[M+HCOO]- 499.40042 230.3
[M+CH3COO]- 513.41607 240.1
[M+Na-2H]- 475.37689 215.0
[M]+ 454.40167 227.5
[M]- 454.40277 227.5
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