CID 85564651

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

Structural Information

Molecular Formula
C16H26O3
SMILES
CCCCCC1=C(C(=C(O1)CCCCC(=O)O)C)C
InChI
InChI=1S/C16H26O3/c1-4-5-6-9-14-12(2)13(3)15(19-14)10-7-8-11-16(17)18/h4-11H2,1-3H3,(H,17,18)
InChIKey
IVHFOCAFZRRFIX-UHFFFAOYSA-N
Compound name
5-(3,4-dimethyl-5-pentylfuran-2-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.1882 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.195476 166.7
[M+Na]+ 289.177418 173.3
[M-H]- 265.180924 169.3
[M+NH4]+ 284.222023 183.8
[M+K]+ 305.151358 171.2
[M+H-H2O]+ 249.185460 161.1
[M+HCOO]- 311.186401 187.0
[M+CH3COO]- 325.202051 199.4
[M+Na-2H]- 287.162866 166.1
[M]+ 266.18765142 172.7
[M]- 266.18874858 172.7
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.