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

1
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

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