CID 90684406

Einecs 264-833-3

Structural Information

Molecular Formula
C16H27AlO7
SMILES
CCCCO[Al](O/C(=C\C(=O)OCC)/C)O/C(=C\C(=O)OCC)/C
InChI
InChI=1S/2C6H10O3.C4H9O.Al/c2*1-3-9-6(8)4-5(2)7;1-2-3-4-5;/h2*4,7H,3H2,1-2H3;2-4H2,1H3;/q;;-1;+3/p-2/b2*5-4-;;
InChIKey
CHMNYUCSYJEDCR-WSTITRFPSA-L
Compound name
ethyl (Z)-3-[butoxy-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]oxyalumanyl]oxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

358.15723 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.164506 184.6
[M+Na]+ 381.146448 187.2
[M-H]- 357.149954 183.2
[M+NH4]+ 376.191053 202.6
[M+K]+ 397.120388 187.9
[M+H-H2O]+ 341.154490 177.8
[M+HCOO]- 403.155431 200.5
[M+CH3COO]- 417.171081 212.2
[M+Na-2H]- 379.131896 180.3
[M]+ 358.15668142 194.0
[M]- 358.15777858 194.0
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.