CID 86139903

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

Structural Information

Molecular Formula
C16H24O5
SMILES
CC1=C(OC(=C1C)CCCCC(=O)O)CCCCC(=O)O
InChI
InChI=1S/C16H24O5/c1-11-12(2)14(8-4-6-10-16(19)20)21-13(11)7-3-5-9-15(17)18/h3-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
VYGIMSNQGYUTNQ-UHFFFAOYSA-N
Compound name
5-[5-(4-carboxybutyl)-3,4-dimethylfuran-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.16238 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.16966 171.7
[M+Na]+ 319.15160 177.6
[M-H]- 295.15510 172.9
[M+NH4]+ 314.19620 186.4
[M+K]+ 335.12554 175.7
[M+H-H2O]+ 279.15964 166.0
[M+HCOO]- 341.16058 190.0
[M+CH3COO]- 355.17623 201.2
[M+Na-2H]- 317.13705 169.6
[M]+ 296.16183 177.3
[M]- 296.16293 177.3
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.