CID 79075

2-stearoylglycerol

Structural Information

Molecular Formula
C21H42O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
InChI
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3
InChIKey
YQEMORVAKMFKLG-UHFFFAOYSA-N
Compound name
1,3-dihydroxypropan-2-yl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

18895
Patents

358.30832 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.315596 199.2
[M+Na]+ 381.297538 199.0
[M-H]- 357.301044 193.8
[M+NH4]+ 376.342143 210.5
[M+K]+ 397.271478 195.5
[M+H-H2O]+ 341.305580 191.9
[M+HCOO]- 403.306521 214.1
[M+CH3COO]- 417.322171 214.7
[M+Na-2H]- 379.282986 194.8
[M]+ 358.30777142 206.0
[M]- 358.30886858 206.0
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