CID 17081

Didecyl sebacate

Structural Information

Molecular Formula
C30H58O4
SMILES
CCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCC
InChI
InChI=1S/C30H58O4/c1-3-5-7-9-11-15-19-23-27-33-29(31)25-21-17-13-14-18-22-26-30(32)34-28-24-20-16-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKey
HTMDHERCQUESGS-UHFFFAOYSA-N
Compound name
didecyl decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

591
Patents

482.4335 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.44078 234.4
[M+Na]+ 505.42272 240.9
[M-H]- 481.42622 220.7
[M+NH4]+ 500.46732 236.4
[M+K]+ 521.39666 239.6
[M+H-H2O]+ 465.43076 235.7
[M+HCOO]- 527.43170 242.5
[M+CH3COO]- 541.44735 244.3
[M+Na-2H]- 503.40817 221.1
[M]+ 482.43295 235.5
[M]- 482.43405 235.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe