CID 134812137

4-methyl-5-carboxyethyl-2-furanpentanoic acid

Structural Information

Molecular Formula
C13H18O5
SMILES
CC1=C(OC(=C1)CCCCC(=O)O)CCC(=O)O
InChI
InChI=1S/C13H18O5/c1-9-8-10(4-2-3-5-12(14)15)18-11(9)6-7-13(16)17/h8H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKey
VVSJZDOVZWFSID-UHFFFAOYSA-N
Compound name
5-[5-(2-carboxyethyl)-4-methylfuran-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.11542 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 158.5
[M+Na]+ 277.10464 164.7
[M-H]- 253.10814 159.9
[M+NH4]+ 272.14924 174.6
[M+K]+ 293.07858 163.5
[M+H-H2O]+ 237.11268 153.0
[M+HCOO]- 299.11362 177.9
[M+CH3COO]- 313.12927 191.0
[M+Na-2H]- 275.09009 158.6
[M]+ 254.11487 162.6
[M]- 254.11597 162.6
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.