CID 90684544

Einecs 269-764-2

Structural Information

Molecular Formula
C27H51AlO6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[Al](OC(C)C)O/C(=C\C(=O)OCC)/C
InChI
InChI=1S/C18H36O2.C6H10O3.C3H7O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-9-6(8)4-5(2)7;1-3(2)4;/h2-17H2,1H3,(H,19,20);4,7H,3H2,1-2H3;3H,1-2H3;/q;;-1;+3/p-2/b;5-4-;;
InChIKey
WCNJWMFBCYTSDB-ZGVDEOGJSA-L
Compound name
[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]oxy-propan-2-yloxyalumanyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.3501 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.357376 231.7
[M+Na]+ 521.339318 239.8
[M-H]- 497.342824 225.6
[M+NH4]+ 516.383923 240.6
[M+K]+ 537.313258 238.5
[M+H-H2O]+ 481.347360 235.3
[M+HCOO]- 543.348301 234.6
[M+CH3COO]- 557.363951 243.2
[M+Na-2H]- 519.324766 220.8
[M]+ 498.34955142 232.8
[M]- 498.35064858 232.8
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.