CID 86677

Stearoyllactic acid

Structural Information

Molecular Formula
C21H40O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O
InChI
InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h19H,3-18H2,1-2H3,(H,23,24)
InChIKey
QMGGUIASDZZMHS-UHFFFAOYSA-N
Compound name
2-octadecanoyloxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2586
Patents

356.29266 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.299936 198.0
[M+Na]+ 379.281878 198.4
[M-H]- 355.285384 194.2
[M+NH4]+ 374.326483 210.0
[M+K]+ 395.255818 195.5
[M+H-H2O]+ 339.289920 190.7
[M+HCOO]- 401.290861 213.6
[M+CH3COO]- 415.306511 217.2
[M+Na-2H]- 377.267326 192.9
[M]+ 356.29211142 205.4
[M]- 356.29320858 205.4
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