CID 53481639

2-hexenoylcarnitine

Structural Information

Molecular Formula
C13H24NO4
SMILES
CCC/C=C/C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C13H23NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3/p+1/b8-7+
InChIKey
JUAQYRSUSCWTQK-BQYQJAHWSA-O
Compound name
[3-carboxy-2-[(E)-hex-2-enoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

23
Patents

258.17053 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.17781 160.0
[M+Na]+ 281.15975 164.2
[M-H]- 257.16325 159.9
[M+NH4]+ 276.20435 176.6
[M+K]+ 297.13369 158.4
[M+H-H2O]+ 241.16779 157.6
[M+HCOO]- 303.16873 179.3
[M+CH3COO]- 317.18438 192.3
[M+Na-2H]- 279.14520 163.7
[M]+ 258.16998 162.4
[M]- 258.17108 162.4
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.