CID 13573293

3-acetoxystearic acid

Structural Information

Molecular Formula
C20H38O4
SMILES
CCCCCCCCCCCCCCCC(CC(=O)O)OC(=O)C
InChI
InChI=1S/C20H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(17-20(22)23)24-18(2)21/h19H,3-17H2,1-2H3,(H,22,23)
InChIKey
FCQLMPOGKXZXOP-UHFFFAOYSA-N
Compound name
3-acetyloxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

342.277 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.28428 193.5
[M+Na]+ 365.26622 194.3
[M-H]- 341.26972 189.9
[M+NH4]+ 360.31082 206.1
[M+K]+ 381.24016 191.7
[M+H-H2O]+ 325.27426 186.4
[M+HCOO]- 387.27520 209.5
[M+CH3COO]- 401.29085 214.3
[M+Na-2H]- 363.25167 188.9
[M]+ 342.27645 200.5
[M]- 342.27755 200.5
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