CID 134812142

3-carboxy-4-methyl-5-(4-oxopentyl)-2-furanpropanoic acid

Structural Information

Molecular Formula
C14H18O6
SMILES
CC1=C(OC(=C1C(=O)O)CCC(=O)O)CCCC(=O)C
InChI
InChI=1S/C14H18O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
OWPHNZJOHJVXST-UHFFFAOYSA-N
Compound name
2-(2-carboxyethyl)-4-methyl-5-(4-oxopentyl)furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.11035 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11763 163.3
[M+Na]+ 305.09957 169.9
[M-H]- 281.10307 165.0
[M+NH4]+ 300.14417 178.3
[M+K]+ 321.07351 169.0
[M+H-H2O]+ 265.10761 158.0
[M+HCOO]- 327.10855 181.7
[M+CH3COO]- 341.12420 197.7
[M+Na-2H]- 303.08502 161.3
[M]+ 282.10980 168.3
[M]- 282.11090 168.3
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.