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
3
Annotation Hits

5
References

7412
Patents

382.38107 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.388346 211.3
[M+Na]+ 405.370288 210.5
[M-H]- 381.373794 208.1
[M+NH4]+ 400.414893 223.3
[M+K]+ 421.344228 206.6
[M+H-H2O]+ 365.378330 203.3
[M+HCOO]- 427.379271 227.5
[M+CH3COO]- 441.394921 227.9
[M+Na-2H]- 403.355736 205.6
[M]+ 382.38052142 220.6
[M]- 382.38161858 220.6
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