CID 37098

Cetyl lactate

Structural Information

Molecular Formula
C19H38O3
SMILES
CCCCCCCCCCCCCCCCOC(=O)C(C)O
InChI
InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(21)18(2)20/h18,20H,3-17H2,1-2H3
InChIKey
WUKXMJCZWYUIRZ-UHFFFAOYSA-N
Compound name
hexadecyl 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

14824
Patents

314.2821 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.28938 187.6
[M+Na]+ 337.27132 188.9
[M-H]- 313.27482 184.2
[M+NH4]+ 332.31592 201.6
[M+K]+ 353.24526 186.1
[M+H-H2O]+ 297.27936 180.8
[M+HCOO]- 359.28030 204.5
[M+CH3COO]- 373.29595 209.5
[M+Na-2H]- 335.25677 184.7
[M]+ 314.28155 194.2
[M]- 314.28265 194.2
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