CID 23088298

Isostearyl sebacate

Structural Information

Molecular Formula
C28H54O4
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C28H54O4/c1-26(2)22-18-14-10-8-6-4-3-5-7-9-13-17-21-25-32-28(31)24-20-16-12-11-15-19-23-27(29)30/h26H,3-25H2,1-2H3,(H,29,30)
InChIKey
NUHMQHLCUWSBCS-UHFFFAOYSA-N
Compound name
10-(16-methylheptadecoxy)-10-oxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1288
Patents

454.40222 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.40950 229.7
[M+Na]+ 477.39144 231.1
[M+NH4]+ 472.43604 230.2
[M+K]+ 493.36538 229.1
[M-H]- 453.39494 217.0
[M+Na-2H]- 475.37689 231.0
[M]+ 454.40167 226.1
[M]- 454.40277 226.1
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