CID 111457

4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-4-oxobutane-1,1,2-tricarboxylic acid

Structural Information

Molecular Formula
C12H18O11
SMILES
C(C(C(C(=O)O)C(=O)O)C(=O)O)C(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C12H18O11/c13-2-12(3-14,4-15)5-23-7(16)1-6(9(17)18)8(10(19)20)11(21)22/h6,8,13-15H,1-5H2,(H,17,18)(H,19,20)(H,21,22)
InChIKey
YTACXTAHSWOPDA-UHFFFAOYSA-N
Compound name
4-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-4-oxobutane-1,1,2-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0849 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.092176 173.0
[M+Na]+ 361.074118 175.3
[M-H]- 337.077624 177.2
[M+NH4]+ 356.118723 175.1
[M+K]+ 377.048058 169.6
[M+H-H2O]+ 321.082160 162.0
[M+HCOO]- 383.083101 171.2
[M+CH3COO]- 397.098751 197.0
[M+Na-2H]- 359.059566 163.4
[M]+ 338.08435142 170.0
[M]- 338.08544858 170.0
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

No patent data available for this compound.