CID 134812138

Dimef(9,3)

Structural Information

Molecular Formula
C17H28O3
SMILES
CCCC1=C(C(=C(O1)CCCCCCCC(=O)O)C)C
InChI
InChI=1S/C17H28O3/c1-4-10-15-13(2)14(3)16(20-15)11-8-6-5-7-9-12-17(18)19/h4-12H2,1-3H3,(H,18,19)
InChIKey
JGGAKHTVIUIVPQ-UHFFFAOYSA-N
Compound name
8-(3,4-dimethyl-5-propylfuran-2-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.20386 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 171.4
[M+Na]+ 303.19308 177.6
[M-H]- 279.19658 173.8
[M+NH4]+ 298.23768 187.9
[M+K]+ 319.16702 175.2
[M+H-H2O]+ 263.20112 165.6
[M+HCOO]- 325.20206 191.3
[M+CH3COO]- 339.21771 202.4
[M+Na-2H]- 301.17853 170.3
[M]+ 280.20331 177.8
[M]- 280.20441 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.