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

1
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

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