CID 156962946

9-(5-hexyl-3-methylfuran-2-yl)nonanoylcarnitine

Structural Information

Molecular Formula
C27H48NO5
SMILES
CCCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C
InChI
InChI=1S/C27H47NO5/c1-6-7-8-13-16-23-19-22(2)25(32-23)17-14-11-9-10-12-15-18-27(31)33-24(20-26(29)30)21-28(3,4)5/h19,24H,6-18,20-21H2,1-5H3/p+1
InChIKey
SHCIRJBPIWOIGR-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[9-(5-hexyl-3-methylfuran-2-yl)nonanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.35324 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.36052 225.8
[M+Na]+ 489.34246 226.0
[M-H]- 465.34596 227.9
[M+NH4]+ 484.38706 229.3
[M+K]+ 505.31640 218.5
[M+H-H2O]+ 449.35050 220.8
[M+HCOO]- 511.35144 240.2
[M+CH3COO]- 525.36709 235.3
[M+Na-2H]- 487.32791 222.9
[M]+ 466.35269 234.7
[M]- 466.35379 234.7
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.