CID 134812143

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

Structural Information

Molecular Formula
C14H20O6
SMILES
CC1=C(OC(=C1C(=O)O)CCC(=O)O)CCCC(C)O
InChI
InChI=1S/C14H20O6/c1-8(15)4-3-5-10-9(2)13(14(18)19)11(20-10)6-7-12(16)17/h8,15H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKey
AVEHUFGEHJWCFG-UHFFFAOYSA-N
Compound name
2-(2-carboxyethyl)-5-(4-hydroxypentyl)-4-methylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.12598 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.13326 165.6
[M+Na]+ 307.11520 171.4
[M-H]- 283.11870 165.9
[M+NH4]+ 302.15980 179.9
[M+K]+ 323.08914 170.4
[M+H-H2O]+ 267.12324 160.3
[M+HCOO]- 329.12418 182.3
[M+CH3COO]- 343.13983 196.2
[M+Na-2H]- 305.10065 163.0
[M]+ 284.12543 169.5
[M]- 284.12653 169.5
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.