CID 13963863

3,4-dimethyl-5-pentyl-2-furanheptanoic acid

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCC(=O)O)C)C
InChI
InChI=1S/C18H30O3/c1-4-5-8-11-16-14(2)15(3)17(21-16)12-9-6-7-10-13-18(19)20/h4-13H2,1-3H3,(H,19,20)
InChIKey
RFNALLFQILGKLF-UHFFFAOYSA-N
Compound name
7-(3,4-dimethyl-5-pentylfuran-2-yl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

28
Patents

294.21948 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 176.1
[M+Na]+ 317.20870 181.8
[M-H]- 293.21220 178.3
[M+NH4]+ 312.25330 192.0
[M+K]+ 333.18264 179.2
[M+H-H2O]+ 277.21674 170.0
[M+HCOO]- 339.21768 195.7
[M+CH3COO]- 353.23333 205.3
[M+Na-2H]- 315.19415 174.4
[M]+ 294.21893 182.8
[M]- 294.22003 182.8
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