CID 16205604

85237-89-4

Structural Information

Molecular Formula
C13H16O7
SMILES
CC(C)OC(=O)C1(C(=C(C(=O)O1)O)C(=O)C)CC(=O)C
InChI
InChI=1S/C13H16O7/c1-6(2)19-12(18)13(5-7(3)14)9(8(4)15)10(16)11(17)20-13/h6,16H,5H2,1-4H3
InChIKey
KUXMLWMHNHWAKG-UHFFFAOYSA-N
Compound name
propan-2-yl 3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0896 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.096876 156.6
[M+Na]+ 307.078818 164.1
[M-H]- 283.082324 160.0
[M+NH4]+ 302.123423 174.2
[M+K]+ 323.052758 165.4
[M+H-H2O]+ 267.086860 153.2
[M+HCOO]- 329.087801 175.0
[M+CH3COO]- 343.103451 198.8
[M+Na-2H]- 305.064266 155.9
[M]+ 284.08905142 162.4
[M]- 284.09014858 162.4
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

No patent data available for this compound.