CID 71587595

Dibutyloctyl sebacate

Structural Information

Molecular Formula
C34H66O4
SMILES
CCCCCCC(CCCC)COC(=O)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChI
InChI=1S/C34H66O4/c1-5-9-13-19-25-31(23-11-7-3)29-37-33(35)27-21-17-15-16-18-22-28-34(36)38-30-32(24-12-8-4)26-20-14-10-6-2/h31-32H,5-30H2,1-4H3
InChIKey
PKVYKIKWKPWIMO-UHFFFAOYSA-N
Compound name
bis(2-butyloctyl) decanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1012
Patents

538.4961 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.50338 247.4
[M+Na]+ 561.48532 254.3
[M-H]- 537.48882 235.3
[M+NH4]+ 556.52992 252.6
[M+K]+ 577.45926 255.7
[M+H-H2O]+ 521.49336 249.4
[M+HCOO]- 583.49430 249.3
[M+CH3COO]- 597.50995 257.0
[M+Na-2H]- 559.47077 233.7
[M]+ 538.49555 248.4
[M]- 538.49665 248.4
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