CID 86080377

3,4-dimethyl-5-carboxyethyl-2-furanpentanoic acid

Structural Information

Molecular Formula
C14H20O5
SMILES
CC1=C(OC(=C1C)CCC(=O)O)CCCCC(=O)O
InChI
InChI=1S/C14H20O5/c1-9-10(2)12(7-8-14(17)18)19-11(9)5-3-4-6-13(15)16/h3-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
KLVVTPGUDQKTHU-UHFFFAOYSA-N
Compound name
5-[5-(2-carboxyethyl)-3,4-dimethylfuran-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.13107 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13835 162.3
[M+Na]+ 291.12029 169.1
[M-H]- 267.12379 163.9
[M+NH4]+ 286.16489 178.2
[M+K]+ 307.09423 167.6
[M+H-H2O]+ 251.12833 157.0
[M+HCOO]- 313.12927 181.3
[M+CH3COO]- 327.14492 195.3
[M+Na-2H]- 289.10574 161.3
[M]+ 268.13052 167.2
[M]- 268.13162 167.2
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.