CID 13963852

3,4-dimethyl-5-butyl-2-furanundecanoic acid

Structural Information

Molecular Formula
C21H36O3
SMILES
CCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)O)C)C
InChI
InChI=1S/C21H36O3/c1-4-5-14-19-17(2)18(3)20(24-19)15-12-10-8-6-7-9-11-13-16-21(22)23/h4-16H2,1-3H3,(H,22,23)
InChIKey
HHLJTVKQHLQNRZ-UHFFFAOYSA-N
Compound name
11-(5-butyl-3,4-dimethylfuran-2-yl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.26645 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.27373 190.0
[M+Na]+ 359.25567 194.5
[M-H]- 335.25917 191.6
[M+NH4]+ 354.30027 204.2
[M+K]+ 375.22961 191.1
[M+H-H2O]+ 319.26371 183.4
[M+HCOO]- 381.26465 208.6
[M+CH3COO]- 395.28030 214.2
[M+Na-2H]- 357.24112 186.7
[M]+ 336.26590 197.8
[M]- 336.26700 197.8
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

No patent data available for this compound.