CID 53481688

Chebi:89745

Structural Information

Molecular Formula
C23H42NO4
SMILES
CCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C
InChI
InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/p+1/b8-7-,11-10-/t21-/m0/s1
InChIKey
AHZCIODFJPNPKS-XBDLETADSA-O
Compound name
[(1S)-3-carboxy-1-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

15
Patents

396.31137 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.31865 208.8
[M+Na]+ 419.30059 214.4
[M+NH4]+ 414.34519 182.5
[M+K]+ 435.27453 178.1
[M-H]- 395.30409 172.9
[M+Na-2H]- 417.28604 200.7
[M]+ 396.31082 209.4
[M]- 396.31192 209.4
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.