CID 9821352

Cetearyl isononanoate

Structural Information

Molecular Formula
C25H50O2
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCCC(C)C
InChI
InChI=1S/C25H50O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26)22-19-17-18-21-24(2)3/h24H,4-23H2,1-3H3
InChIKey
PMMXXYHTOMKOAZ-UHFFFAOYSA-N
Compound name
hexadecyl 7-methyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5159
Patents

382.38107 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.38835 207.2
[M+Na]+ 405.37029 213.4
[M+NH4]+ 400.41489 216.1
[M+K]+ 421.34423 204.5
[M-H]- 381.37379 205.4
[M+Na-2H]- 403.35574 205.7
[M]+ 382.38052 207.3
[M]- 382.38162 207.3
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