CID 156962912

5-(5-heptyl-3-methylfuran-2-yl)pentanoylcarnitine

Structural Information

Molecular Formula
C24H42NO5
SMILES
CCCCCCCC1=CC(=C(O1)CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C)C
InChI
InChI=1S/C24H41NO5/c1-6-7-8-9-10-13-20-16-19(2)22(29-20)14-11-12-15-24(28)30-21(17-23(26)27)18-25(3,4)5/h16,21H,6-15,17-18H2,1-5H3/p+1
InChIKey
LNCDQPFWDVPMOT-UHFFFAOYSA-O
Compound name
[3-carboxy-2-[5-(5-heptyl-3-methylfuran-2-yl)pentanoyloxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.3063 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.31358 211.8
[M+Na]+ 447.29552 213.3
[M-H]- 423.29902 214.5
[M+NH4]+ 442.34012 222.1
[M+K]+ 463.26946 206.5
[M+H-H2O]+ 407.30356 207.3
[M+HCOO]- 469.30450 228.5
[M+CH3COO]- 483.32015 226.6
[M+Na-2H]- 445.28097 210.4
[M]+ 424.30575 219.7
[M]- 424.30685 219.7
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.