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 214.4
[M+Na]+ 454.26342 214.3
[M-H]- 430.26692 214.6
[M+NH4]+ 449.30802 224.1
[M+K]+ 470.23736 210.1
[M+H-H2O]+ 414.27146 204.7
[M+HCOO]- 476.27240 232.3
[M+CH3COO]- 490.28805 228.5
[M+Na-2H]- 452.24887 210.7
[M]+ 431.27365 223.2
[M]- 431.27475 223.2
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

patents stripe