CID 171117740

2e,5z-dodecadienoylcarnitine

Structural Information

Molecular Formula
C19H34NO4
SMILES
CCCCCC/C=C\C/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C19H33NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h10-11,13-14,17H,5-9,12,15-16H2,1-4H3/p+1/b11-10-,14-13+/t17-/m1/s1
InChIKey
LMKNNELIUVEGSR-MUSPVDSESA-O
Compound name
[(2R)-3-carboxy-2-[(2E,5Z)-dodeca-2,5-dienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.24878 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.25606 186.8
[M+Na]+ 363.23800 188.8
[M-H]- 339.24150 185.6
[M+NH4]+ 358.28260 200.8
[M+K]+ 379.21194 180.9
[M+H-H2O]+ 323.24604 183.3
[M+HCOO]- 385.24698 210.1
[M+CH3COO]- 399.26263 208.5
[M+Na-2H]- 361.22345 187.4
[M]+ 340.24823 190.6
[M]- 340.24933 190.6
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.