CID 171117728

O-3z,6z,9z,12z-octadecatetraenoyl-r-carnitine

Structural Information

Molecular Formula
C25H42NO4
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChI
InChI=1S/C25H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,15-16,18-19,23H,5-8,11,14,17,20-22H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t23-/m1/s1
InChIKey
WRGSIKYPDOXSRA-PZSIIWHGSA-O
Compound name
[(2R)-3-carboxy-2-[(3Z,6Z,9Z,12Z)-octadeca-3,6,9,12-tetraenoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.31137 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.31865 214.2
[M+Na]+ 443.30059 224.0
[M-H]- 419.30409 212.0
[M+NH4]+ 438.34519 219.1
[M+K]+ 459.27453 218.2
[M+H-H2O]+ 403.30863 209.5
[M+HCOO]- 465.30957 227.2
[M+CH3COO]- 479.32522 223.0
[M+Na-2H]- 441.28604 205.2
[M]+ 420.31082 212.7
[M]- 420.31192 212.7
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.