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

3116
Patents

356.29266 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.29994 198.0
[M+Na]+ 379.28188 198.4
[M-H]- 355.28538 194.2
[M+NH4]+ 374.32648 210.0
[M+K]+ 395.25582 195.5
[M+H-H2O]+ 339.28992 190.7
[M+HCOO]- 401.29086 213.6
[M+CH3COO]- 415.30651 217.2
[M+Na-2H]- 377.26733 192.9
[M]+ 356.29211 205.4
[M]- 356.29321 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