CID 156962823

9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoylcarnitine

Structural Information

Molecular Formula
C25H44NO5
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C25H43NO5/c1-7-14-22-19(2)20(3)23(31-22)15-12-10-8-9-11-13-16-25(29)30-21(17-24(27)28)18-26(4,5)6/h21H,7-18H2,1-6H3/p+1
InChIKey
UETYWWDHIKVRKS-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.32196 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.32924 211.4
[M+Na]+ 461.31118 218.7
[M+NH4]+ 456.35578 215.2
[M+K]+ 477.28512 217.0
[M-H]- 437.31468 212.4
[M+Na-2H]- 459.29663 210.4
[M]+ 438.32141 212.7
[M]- 438.32251 212.7
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.