CID 86017621

3-methyl-5-propyl-2-furannonanoic acid

Structural Information

Molecular Formula
C17H28O3
SMILES
CCCC1=CC(=C(O1)CCCCCCCCC(=O)O)C
InChI
InChI=1S/C17H28O3/c1-3-10-15-13-14(2)16(20-15)11-8-6-4-5-7-9-12-17(18)19/h13H,3-12H2,1-2H3,(H,18,19)
InChIKey
KBPXPNAPONVMFL-UHFFFAOYSA-N
Compound name
9-(3-methyl-5-propylfuran-2-yl)nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.20386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 172.2
[M+Na]+ 303.19308 177.5
[M-H]- 279.19658 174.2
[M+NH4]+ 298.23768 188.4
[M+K]+ 319.16702 175.1
[M+H-H2O]+ 263.20112 166.0
[M+HCOO]- 325.20206 192.1
[M+CH3COO]- 339.21771 201.1
[M+Na-2H]- 301.17853 171.7
[M]+ 280.20331 178.1
[M]- 280.20441 178.1
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.