CID 53685760

5-pentyl-2-furannonanoic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCCC1=CC=C(O1)CCCCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-8-11-16-14-15-17(21-16)12-9-6-4-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)
InChIKey
BJTONYHCPUUWFX-UHFFFAOYSA-N
Compound name
9-(5-pentylfuran-2-yl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

294.21948 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 177.5
[M+Na]+ 317.20870 181.4
[M-H]- 293.21220 178.9
[M+NH4]+ 312.25330 192.7
[M+K]+ 333.18264 178.7
[M+H-H2O]+ 277.21674 170.8
[M+HCOO]- 339.21768 197.1
[M+CH3COO]- 353.23333 202.9
[M+Na-2H]- 315.19415 177.0
[M]+ 294.21893 183.4
[M]- 294.22003 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

patents stripe