CID 101929482

5-heptylfuran-2-yl-heptanoic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCCCCC1=CC=C(O1)CCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-5-8-11-16-14-15-17(21-16)12-9-6-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)
InChIKey
DIQFORWONKLMOZ-UHFFFAOYSA-N
Compound name
7-(5-heptylfuran-2-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.226756 177.5
[M+Na]+ 317.208698 181.4
[M-H]- 293.212204 178.9
[M+NH4]+ 312.253303 192.7
[M+K]+ 333.182638 178.7
[M+H-H2O]+ 277.216740 170.8
[M+HCOO]- 339.217681 197.1
[M+CH3COO]- 353.233331 202.9
[M+Na-2H]- 315.194146 177.0
[M]+ 294.21893142 183.4
[M]- 294.22002858 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.