CID 156962920

7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoylcarnitine

Structural Information

Molecular Formula
C27H48NO5
SMILES
CCCCCCCC1=C(C(=C(O1)CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C27H47NO5/c1-7-8-9-10-13-16-24-21(2)22(3)25(33-24)17-14-11-12-15-18-27(31)32-23(19-26(29)30)20-28(4,5)6/h23H,7-20H2,1-6H3/p+1
InChIKey
QSYNRUIUSDYKLH-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[7-(5-heptyl-3,4-dimethylfuran-2-yl)heptanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.35324 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.36052 224.7
[M+Na]+ 489.34246 225.9
[M-H]- 465.34596 227.2
[M+NH4]+ 484.38706 230.9
[M+K]+ 505.31640 218.4
[M+H-H2O]+ 449.35050 220.1
[M+HCOO]- 511.35144 241.7
[M+CH3COO]- 525.36709 236.5
[M+Na-2H]- 487.32791 221.3
[M]+ 466.35269 234.1
[M]- 466.35379 234.1
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.