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 231.1
[M+Na]+ 519.36007 240.0
[M-H]- 495.36357 225.4
[M+NH4]+ 514.40467 240.8
[M+K]+ 535.33401 239.9
[M+H-H2O]+ 479.36811 235.1
[M+HCOO]- 541.36905 231.1
[M+CH3COO]- 555.38470 245.6
[M+Na-2H]- 517.34552 220.9
[M]+ 496.37030 232.3
[M]- 496.37140 232.3
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.