CID 118855669

19443-16-4

Structural Information

Molecular Formula
C17H25AlO8
SMILES
CCOC(=O)/C=C(\O[Al](O/C(=C\C(=O)OCC)/C)O/C(=C\C(=O)C)/C)/C
InChI
InChI=1S/2C6H10O3.C5H8O2.Al/c2*1-3-9-6(8)4-5(2)7;1-4(6)3-5(2)7;/h2*4,7H,3H2,1-2H3;3,6H,1-2H3;/q;;;+3/p-3/b2*5-4-;4-3-;
InChIKey
FTPDZHBOVXASGG-YXPRGSJFSA-K
Compound name
ethyl (Z)-3-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]oxy-[(Z)-4-oxopent-2-en-2-yl]oxyalumanyl]oxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

384.13647 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.143746 195.1
[M+Na]+ 407.125688 206.6
[M-H]- 383.129194 199.2
[M+NH4]+ 402.170293 209.9
[M+K]+ 423.099628 201.0
[M+H-H2O]+ 367.133730 179.8
[M+HCOO]- 429.134671 199.9
[M+CH3COO]- 443.150321 216.8
[M+Na-2H]- 405.111136 190.7
[M]+ 384.13592142 197.0
[M]- 384.13701858 197.0
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

patents stripe