CID 171039534

Aluplex

Structural Information

Molecular Formula
C25H41AlO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[AlH]OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C18H36O2.C7H6O2.Al.H/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
WZLKHRSOJRWRPO-UHFFFAOYSA-L
Compound name
octadecanoyloxyalumanyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.282 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.28928 214.6
[M+Na]+ 455.27122 214.5
[M-H]- 431.27472 214.8
[M+NH4]+ 450.31582 224.3
[M+K]+ 471.24516 210.3
[M+H-H2O]+ 415.27926 204.9
[M+HCOO]- 477.28020 232.5
[M+CH3COO]- 491.29585 228.5
[M+Na-2H]- 453.25667 210.9
[M]+ 432.28145 223.4
[M]- 432.28255 223.4
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.