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
2
Annotation Hits

0
References

633
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 232.9
[M+Na]+ 475.44854 235.5
[M-H]- 451.45204 215.6
[M+NH4]+ 470.49314 230.5
[M+K]+ 491.42248 226.0
[M+H-H2O]+ 435.45658 224.9
[M+HCOO]- 497.45752 237.0
[M+CH3COO]- 511.47317 242.1
[M+Na-2H]- 473.43399 225.7
[M]+ 452.45877 231.6
[M]- 452.45987 231.6
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