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]+ 267.19548 166.7
[M+Na]+ 289.17742 173.3
[M-H]- 265.18092 169.3
[M+NH4]+ 284.22202 183.8
[M+K]+ 305.15136 171.2
[M+H-H2O]+ 249.18546 161.1
[M+HCOO]- 311.18640 187.0
[M+CH3COO]- 325.20205 199.4
[M+Na-2H]- 287.16287 166.1
[M]+ 266.18765 172.7
[M]- 266.18875 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.