CID 87059899

Linoleyl lactate

Structural Information

Molecular Formula
C21H38O3
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(C)O
InChI
InChI=1S/C21H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h7-8,10-11,20,22H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-
InChIKey
IRBIQMVFKGDEDT-NQLNTKRDSA-N
Compound name
[(9Z,12Z)-octadeca-9,12-dienyl] 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1603
Patents

338.2821 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.28938 193.5
[M+Na]+ 361.27132 194.7
[M-H]- 337.27482 189.9
[M+NH4]+ 356.31592 206.5
[M+K]+ 377.24526 190.2
[M+H-H2O]+ 321.27936 186.6
[M+HCOO]- 383.28030 210.2
[M+CH3COO]- 397.29595 212.4
[M+Na-2H]- 359.25677 189.7
[M]+ 338.28155 199.3
[M]- 338.28265 199.3
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