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

17
Patents

358.15723 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.16451 183.7
[M+Na]+ 381.14645 186.0
[M-H]- 357.14995 191.7
[M+NH4]+ 376.19105 202.8
[M+K]+ 397.12039 187.2
[M+H-H2O]+ 341.15449 177.0
[M+HCOO]- 403.15543 196.7
[M+CH3COO]- 417.17108 214.4
[M+Na-2H]- 379.13190 178.3
[M]+ 358.15668 192.6
[M]- 358.15778 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