CID 118224

Octadecyl lactate

Structural Information

Molecular Formula
C21H42O3
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C(C)O
InChI
InChI=1S/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20(2)22/h20,22H,3-19H2,1-2H3
InChIKey
UKGRTCZMPQERFQ-UHFFFAOYSA-N
Compound name
octadecyl 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2089
Patents

342.3134 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.32068 196.6
[M+Na]+ 365.30262 197.0
[M-H]- 341.30612 192.7
[M+NH4]+ 360.34722 209.4
[M+K]+ 381.27656 193.7
[M+H-H2O]+ 325.31066 189.3
[M+HCOO]- 387.31160 212.8
[M+CH3COO]- 401.32725 215.3
[M+Na-2H]- 363.28807 192.6
[M]+ 342.31285 203.9
[M]- 342.31395 203.9
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