CID 6850772

(3-acetyloxy-2-hydroxypropyl) icosanoate

Structural Information

Molecular Formula
C25H48O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)O
InChI
InChI=1S/C25H48O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)30-22-24(27)21-29-23(2)26/h24,27H,3-22H2,1-2H3
InChIKey
BTMNZFJQAYHOPN-UHFFFAOYSA-N
Compound name
(3-acetyloxy-2-hydroxypropyl) icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.3502 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.357476 218.2
[M+Na]+ 451.339418 224.0
[M-H]- 427.342924 207.6
[M+NH4]+ 446.384023 219.8
[M+K]+ 467.313358 213.7
[M+H-H2O]+ 411.347460 210.1
[M+HCOO]- 473.348401 223.7
[M+CH3COO]- 487.364051 230.1
[M+Na-2H]- 449.324866 211.3
[M]+ 428.34965142 217.8
[M]- 428.35074858 217.8
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

No patent data available for this compound.