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]+ 499.35738 231.7
[M+Na]+ 521.33932 239.8
[M-H]- 497.34282 225.6
[M+NH4]+ 516.38392 240.6
[M+K]+ 537.31326 238.5
[M+H-H2O]+ 481.34736 235.3
[M+HCOO]- 543.34830 234.6
[M+CH3COO]- 557.36395 243.2
[M+Na-2H]- 519.32477 220.8
[M]+ 498.34955 232.8
[M]- 498.35065 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.