CID 171117730

O-4z,7z,10z-hexadecatrienoyl-r-carnitine

Structural Information

Molecular Formula
C23H40NO4
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C23H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h9-10,12-13,15-16,21H,5-8,11,14,17-20H2,1-4H3/p+1/b10-9-,13-12-,16-15-/t21-/m1/s1
InChIKey
QKPUVTIJIKUZOW-QARKFAJCSA-O
Compound name
[(2R)-3-carboxy-2-[(4Z,7Z,10Z)-hexadeca-4,7,10-trienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.29575 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.30303 209.1
[M+Na]+ 417.28497 218.6
[M-H]- 393.28847 206.8
[M+NH4]+ 412.32957 213.7
[M+K]+ 433.25891 212.5
[M+H-H2O]+ 377.29301 199.6
[M+HCOO]- 439.29395 222.0
[M+CH3COO]- 453.30960 218.7
[M+Na-2H]- 415.27042 200.4
[M]+ 394.29520 208.0
[M]- 394.29630 208.0
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.