CID 22263359

Octyldodecyl neodecanoate

Structural Information

Molecular Formula
C30H60O2
SMILES
CCCCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(C)(C)C
InChI
InChI=1S/C30H60O2/c1-6-8-10-12-14-15-16-18-21-25-28(24-20-17-13-11-9-7-2)32-29(31)26-22-19-23-27-30(3,4)5/h28H,6-27H2,1-5H3
InChIKey
QJRMPFIXMSFWQU-UHFFFAOYSA-N
Compound name
icosan-9-yl 7,7-dimethyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

535
Patents

452.45932 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.46660 228.2
[M+Na]+ 475.44854 229.8
[M+NH4]+ 470.49314 228.5
[M+K]+ 491.42248 226.6
[M-H]- 451.45204 212.7
[M+Na-2H]- 473.43399 225.4
[M]+ 452.45877 223.9
[M]- 452.45987 223.9
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