CID 29401

Bis(2-ethylhexyl) dodecanedioate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

137
Patents

454.40222 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.409496 226.0
[M+Na]+ 477.391438 234.0
[M-H]- 453.394944 216.2
[M+NH4]+ 472.436043 231.4
[M+K]+ 493.365378 232.9
[M+H-H2O]+ 437.399480 221.0
[M+HCOO]- 499.400421 230.3
[M+CH3COO]- 513.416071 240.1
[M+Na-2H]- 475.376886 215.0
[M]+ 454.40167142 227.5
[M]- 454.40276858 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