CID 71311208

29435-48-1

Structural Information

Molecular Formula
C12H20O6
SMILES
CC(CC=O)OC(=O)CC(C)OC(=O)CC(C)O
InChI
InChI=1S/C12H20O6/c1-8(14)6-11(15)18-10(3)7-12(16)17-9(2)4-5-13/h5,8-10,14H,4,6-7H2,1-3H3
InChIKey
QLACRIKFZRFWRU-UHFFFAOYSA-N
Compound name
[4-oxo-4-(4-oxobutan-2-yloxy)butan-2-yl] 3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

260.12598 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13326 159.7
[M+Na]+ 283.11520 163.8
[M-H]- 259.11870 157.9
[M+NH4]+ 278.15980 175.4
[M+K]+ 299.08914 164.8
[M+H-H2O]+ 243.12324 154.2
[M+HCOO]- 305.12418 177.2
[M+CH3COO]- 319.13983 195.1
[M+Na-2H]- 281.10065 157.3
[M]+ 260.12543 164.7
[M]- 260.12653 164.7
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