CID 70679122

2-octenoylcarnitine

Structural Information

Molecular Formula
C15H28NO4
SMILES
CCCCC/C=C/C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/p+1/b10-9+/t13-/m0/s1
InChIKey
LOSHAHDSFZXVCT-LXKVQUBZSA-O
Compound name
[(2S)-3-carboxy-2-[(E)-oct-2-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

49
Patents

286.20184 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.20912 169.5
[M+Na]+ 309.19106 172.9
[M-H]- 285.19456 169.0
[M+NH4]+ 304.23566 185.0
[M+K]+ 325.16500 166.5
[M+H-H2O]+ 269.19910 166.7
[M+HCOO]- 331.20004 188.1
[M+CH3COO]- 345.21569 198.3
[M+Na-2H]- 307.17651 172.1
[M]+ 286.20129 172.6
[M]- 286.20239 172.6
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.