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
2
Annotation Hits

0
References

1004
Patents

454.40222 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.409496 225.4
[M+Na]+ 477.391438 231.7
[M-H]- 453.394944 213.5
[M+NH4]+ 472.436043 226.8
[M+K]+ 493.365378 230.2
[M+H-H2O]+ 437.399480 220.2
[M+HCOO]- 499.400421 230.2
[M+CH3COO]- 513.416071 237.5
[M+Na-2H]- 475.376886 220.1
[M]+ 454.40167142 225.5
[M]- 454.40276858 225.5
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