CID 91809006

Einecs 279-484-2

Structural Information

Molecular Formula
C28H53AlO5
SMILES
CCCCCCCC/C=C/CCCCCCCCOC(=O)C(C(=O)C)[Al](OC(C)C)OC(C)C
InChI
InChI=1S/C22H39O3.2C3H7O.Al/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23;2*1-3(2)4;/h10-11,20H,3-9,12-19H2,1-2H3;2*3H,1-2H3;/q;2*-1;+2/b11-10+;;;
InChIKey
FBDSTIBZSNOTJA-QFVIODRTSA-N
Compound name
[(E)-octadec-9-enyl] 2-di(propan-2-yloxy)alumanyl-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.37085 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.37813 235.8
[M+Na]+ 519.36007 237.1
[M+NH4]+ 514.40467 239.9
[M+K]+ 535.33401 235.9
[M-H]- 495.36357 227.4
[M+Na-2H]- 517.34552 238.2
[M]+ 496.37030 233.9
[M]- 496.37140 233.9
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.