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 210.9
[M+Na]+ 444.27206 221.4
[M-H]- 420.27556 207.9
[M+NH4]+ 439.31666 212.9
[M+K]+ 460.24600 204.0
[M+H-H2O]+ 404.28010 203.0
[M+HCOO]- 466.28104 218.6
[M+CH3COO]- 480.29669 225.1
[M+Na-2H]- 442.25751 204.6
[M]+ 421.28229 208.2
[M]- 421.28339 208.2
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.