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

59
Patents

384.13647 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14375 195.1
[M+Na]+ 407.12569 206.6
[M-H]- 383.12919 199.2
[M+NH4]+ 402.17029 209.9
[M+K]+ 423.09963 201.0
[M+H-H2O]+ 367.13373 179.8
[M+HCOO]- 429.13467 199.9
[M+CH3COO]- 443.15032 216.8
[M+Na-2H]- 405.11114 190.7
[M]+ 384.13592 197.0
[M]- 384.13702 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