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]+ 429.35748 218.2
[M+Na]+ 451.33942 224.0
[M-H]- 427.34292 207.6
[M+NH4]+ 446.38402 219.8
[M+K]+ 467.31336 213.7
[M+H-H2O]+ 411.34746 210.1
[M+HCOO]- 473.34840 223.7
[M+CH3COO]- 487.36405 230.1
[M+Na-2H]- 449.32487 211.3
[M]+ 428.34965 217.8
[M]- 428.35075 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.