CID 9796820

Isostearyl acetate

Structural Information

Molecular Formula
C20H40O2
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)C
InChI
InChI=1S/C20H40O2/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-20(3)21/h19H,4-18H2,1-3H3
InChIKey
RYQOWILSTBHYCK-UHFFFAOYSA-N
Compound name
16-methylheptadecyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

312.30283 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 188.9
[M+Na]+ 335.29205 190.3
[M-H]- 311.29555 186.8
[M+NH4]+ 330.33665 203.8
[M+K]+ 351.26599 187.6
[M+H-H2O]+ 295.30009 181.9
[M+HCOO]- 357.30103 206.8
[M+CH3COO]- 371.31668 213.2
[M+Na-2H]- 333.27750 185.9
[M]+ 312.30228 196.4
[M]- 312.30338 196.4
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