CID 6604726

Decanoylcarnitine

Structural Information

Molecular Formula
C17H34NO4
SMILES
CCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/p+1/t15-/m1/s1
InChIKey
LZOSYCMHQXPBFU-OAHLLOKOSA-O
Compound name
[(2R)-3-carboxy-2-decanoyloxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

45
References

1163
Patents

316.24878 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.25606 180.4
[M+Na]+ 339.23800 182.6
[M-H]- 315.24150 179.5
[M+NH4]+ 334.28260 197.4
[M+K]+ 355.21194 176.3
[M+H-H2O]+ 299.24604 177.1
[M+HCOO]- 361.24698 206.4
[M+CH3COO]- 375.26263 205.9
[M+Na-2H]- 337.22345 181.9
[M]+ 316.24823 185.1
[M]- 316.24933 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe