CID 16684121

68227-49-6

Structural Information

Molecular Formula
C25H40AlO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[Al]OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C18H36O2.C7H6O2.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-7(9)6-4-2-1-3-5-6;/h2-17H2,1H3,(H,19,20);1-5H,(H,8,9);/q;;+2/p-2
InChIKey
CTKGEVXTJYEJBX-UHFFFAOYSA-L
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

431.2742 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.28148 211.9
[M+Na]+ 454.26342 219.8
[M+NH4]+ 449.30802 216.1
[M+K]+ 470.23736 211.2
[M-H]- 430.26692 211.6
[M+Na-2H]- 452.24887 213.3
[M]+ 431.27365 212.6
[M]- 431.27475 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.