CID 53481526

5-oxo-6-trans-leukotriene b4

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCC/C=C\C[C@H](/C=C/C=C/C=C/C(=O)CCCC(=O)O)O
InChI
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18,21H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-/m1/s1
InChIKey
MLZJFLKEKVDNAZ-BEWISGCMSA-N
Compound name
(6E,8E,10E,12R,14Z)-12-hydroxy-5-oxoicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.221696 187.5
[M+Na]+ 357.203638 189.3
[M-H]- 333.207144 182.8
[M+NH4]+ 352.248243 199.6
[M+K]+ 373.177578 183.4
[M+H-H2O]+ 317.211680 181.1
[M+HCOO]- 379.212621 202.9
[M+CH3COO]- 393.228271 206.7
[M+Na-2H]- 355.189086 182.7
[M]+ 334.21387142 189.6
[M]- 334.21496858 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.