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
3
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]+ 432.281476 214.4
[M+Na]+ 454.263418 214.3
[M-H]- 430.266924 214.6
[M+NH4]+ 449.308023 224.1
[M+K]+ 470.237358 210.1
[M+H-H2O]+ 414.271460 204.7
[M+HCOO]- 476.272401 232.3
[M+CH3COO]- 490.288051 228.5
[M+Na-2H]- 452.248866 210.7
[M]+ 431.27365142 223.2
[M]- 431.27474858 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