CID 3016341

Dioctyl dodecanedioate

Structural Information

Molecular Formula
C28H54O4
SMILES
CCCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC
InChI
InChI=1S/C28H54O4/c1-3-5-7-9-17-21-25-31-27(29)23-19-15-13-11-12-14-16-20-24-28(30)32-26-22-18-10-8-6-4-2/h3-26H2,1-2H3
InChIKey
VOPZYEZDPBASFO-UHFFFAOYSA-N
Compound name
dioctyl dodecanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

257
Patents

454.40222 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.409496 227.1
[M+Na]+ 477.391438 234.1
[M-H]- 453.394944 214.2
[M+NH4]+ 472.436043 229.2
[M+K]+ 493.365378 231.9
[M+H-H2O]+ 437.399480 219.3
[M+HCOO]- 499.400421 236.0
[M+CH3COO]- 513.416071 238.6
[M+Na-2H]- 475.376886 221.2
[M]+ 454.40167142 228.4
[M]- 454.40276858 228.4
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