CID 314293

Acetostearin

Structural Information

Molecular Formula
C23H44O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)O
InChI
InChI=1S/C23H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-20-22(25)19-27-21(2)24/h22,25H,3-20H2,1-2H3
InChIKey
RGGBUUSHDAWGIN-UHFFFAOYSA-N
Compound name
(3-acetyloxy-2-hydroxypropyl) octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

132
Patents

400.31888 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.32616 205.8
[M+Na]+ 423.30810 210.0
[M+NH4]+ 418.35270 216.0
[M+K]+ 439.28204 213.8
[M-H]- 399.31160 204.4
[M+Na-2H]- 421.29355 202.4
[M]+ 400.31833 204.5
[M]- 400.31943 204.5
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