CID 156963031

7-(3,4-dimethyl-5-pentylfuran-2-yl)heptanoylcarnitine

Structural Information

Molecular Formula
C25H44NO5
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C)C
InChI
InChI=1S/C25H43NO5/c1-7-8-11-14-22-19(2)20(3)23(31-22)15-12-9-10-13-16-25(29)30-21(17-24(27)28)18-26(4,5)6/h21H,7-18H2,1-6H3/p+1
InChIKey
YLAKUUYDQWTLNC-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[7-(3,4-dimethyl-5-pentylfuran-2-yl)heptanoyloxy]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 215.3
[M+Na]+ 461.31118 217.4
[M-H]- 437.31468 218.3
[M+NH4]+ 456.35578 223.6
[M+K]+ 477.28512 210.4
[M+H-H2O]+ 421.31922 211.1
[M+HCOO]- 483.32016 235.2
[M+CH3COO]- 497.33581 230.7
[M+Na-2H]- 459.29663 213.0
[M]+ 438.32141 224.0
[M]- 438.32251 224.0
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.