CID 121232674

N-[(12s)-hydroperoxy-(5z,8z,10e,14z)-icosatetraenoyl]-gamma-aminobutanoate

Structural Information

Molecular Formula
C24H39NO5
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)NCCCC(=O)O)OO
InChI
InChI=1S/C24H39NO5/c1-2-3-4-5-10-13-17-22(30-29)18-14-11-8-6-7-9-12-15-19-23(26)25-21-16-20-24(27)28/h7-11,13-14,18,22,29H,2-6,12,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/b9-7-,11-8-,13-10-,18-14+/t22-/m0/s1
InChIKey
OFKDGLASQWCAIZ-YLIHFPLRSA-N
Compound name
4-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.28284 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.29012 213.0
[M+Na]+ 444.27206 218.9
[M+NH4]+ 439.31666 213.8
[M+K]+ 460.24600 215.3
[M-H]- 420.27556 207.9
[M+Na-2H]- 442.25751 218.0
[M]+ 421.28229 212.1
[M]- 421.28339 212.1
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.