CID 56844093

Einecs 299-887-7

Structural Information

Molecular Formula
C16H27AlO7
SMILES
CCCC(=O)CC(=O)O[Al](OC(C)CC)OC(=O)CC(=O)CCC
InChI
InChI=1S/2C6H10O3.C4H9O.Al/c2*1-2-3-5(7)4-6(8)9;1-3-4(2)5;/h2*2-4H2,1H3,(H,8,9);4H,3H2,1-2H3;/q;;-1;+3/p-2
InChIKey
YJZPILCBTLXJKA-UHFFFAOYSA-L
Compound name
[butan-2-yloxy(3-oxohexanoyloxy)alumanyl] 3-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

358.15723 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.164506 183.7
[M+Na]+ 381.146448 186.0
[M-H]- 357.149954 191.7
[M+NH4]+ 376.191053 202.8
[M+K]+ 397.120388 187.2
[M+H-H2O]+ 341.154490 177.0
[M+HCOO]- 403.155431 196.7
[M+CH3COO]- 417.171081 214.4
[M+Na-2H]- 379.131896 178.3
[M]+ 358.15668142 192.6
[M]- 358.15777858 192.6
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