CID 129725053

3-carboxy-4-methyl-5-(1-hydroxypropyl)-2-furanpropionic acid

Structural Information

Molecular Formula
C12H16O6
SMILES
CCC(C1=C(C(=C(O1)CCC(=O)O)C(=O)O)C)O
InChI
InChI=1S/C12H16O6/c1-3-7(13)11-6(2)10(12(16)17)8(18-11)4-5-9(14)15/h7,13H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
OZOJARPUDFLESM-UHFFFAOYSA-N
Compound name
2-(2-carboxyethyl)-5-(1-hydroxypropyl)-4-methylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0947 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.10198 156.2
[M+Na]+ 279.08392 162.9
[M-H]- 255.08742 156.8
[M+NH4]+ 274.12852 171.6
[M+K]+ 295.05786 162.3
[M+H-H2O]+ 239.09196 151.3
[M+HCOO]- 301.09290 173.6
[M+CH3COO]- 315.10855 190.2
[M+Na-2H]- 277.06937 154.7
[M]+ 256.09415 159.3
[M]- 256.09525 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.