CID 86139902

2-carboxyethyl-5-furanpentanoic acid

Structural Information

Molecular Formula
C12H16O5
SMILES
C1=C(OC(=C1)CCC(=O)O)CCCCC(=O)O
InChI
InChI=1S/C12H16O5/c13-11(14)4-2-1-3-9-5-6-10(17-9)7-8-12(15)16/h5-6H,1-4,7-8H2,(H,13,14)(H,15,16)
InChIKey
BLYHZIBKUKIQDU-UHFFFAOYSA-N
Compound name
5-[5-(2-carboxyethyl)furan-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.09978 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 154.5
[M+Na]+ 263.08900 160.3
[M-H]- 239.09250 155.7
[M+NH4]+ 258.13360 170.9
[M+K]+ 279.06294 159.3
[M+H-H2O]+ 223.09704 148.9
[M+HCOO]- 285.09798 174.3
[M+CH3COO]- 299.11363 186.7
[M+Na-2H]- 261.07445 155.8
[M]+ 240.09923 157.9
[M]- 240.10033 157.9
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.