CID 156962936

8-(5-hexylfuran-2-yl)octanoylcarnitine

Structural Information

Molecular Formula
C25H44NO5
SMILES
CCCCCCC1=CC=C(O1)CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C25H43NO5/c1-5-6-7-11-14-21-17-18-22(30-21)15-12-9-8-10-13-16-25(29)31-23(19-24(27)28)20-26(2,3)4/h17-18,23H,5-16,19-20H2,1-4H3/p+1
InChIKey
FNMWUSLDHPNXSO-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[8-(5-hexylfuran-2-yl)octanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.32196 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.32924 217.5
[M+Na]+ 461.31118 217.6
[M-H]- 437.31468 219.6
[M+NH4]+ 456.35578 220.5
[M+K]+ 477.28512 210.5
[M+H-H2O]+ 421.31922 212.4
[M+HCOO]- 483.32016 232.2
[M+CH3COO]- 497.33581 228.3
[M+Na-2H]- 459.29663 216.1
[M]+ 438.32141 225.3
[M]- 438.32251 225.3
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.