CID 156962934

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

Structural Information

Molecular Formula
C24H42NO5
SMILES
CCCCCC1=CC=C(O1)CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C24H41NO5/c1-5-6-10-13-20-16-17-21(29-20)14-11-8-7-9-12-15-24(28)30-22(18-23(26)27)19-25(2,3)4/h16-17,22H,5-15,18-19H2,1-4H3/p+1
InChIKey
RXUWPSRKWFWJQH-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[8-(5-pentylfuran-2-yl)octanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.3063 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.31358 212.8
[M+Na]+ 447.29552 213.4
[M-H]- 423.29902 215.1
[M+NH4]+ 442.34012 222.8
[M+K]+ 463.26946 206.5
[M+H-H2O]+ 407.30356 208.0
[M+HCOO]- 469.30450 229.5
[M+CH3COO]- 483.32015 225.3
[M+Na-2H]- 445.28097 211.9
[M]+ 424.30575 220.3
[M]- 424.30685 220.3
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.