CID 53481459

12-oxo-20-hydroxy-leukotriene b4

Structural Information

Molecular Formula
C20H30O5
SMILES
C(CC/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O)CCO
InChI
InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m0/s1
InChIKey
CZWPUWRHQBAXJS-PABROBRYSA-N
Compound name
(5R,6Z,8E,10E,14Z)-5,20-dihydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

350.20932 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 190.4
[M+Na]+ 373.19854 191.6
[M-H]- 349.20204 184.2
[M+NH4]+ 368.24314 187.0
[M+K]+ 389.17248 185.5
[M+H-H2O]+ 333.20658 183.9
[M+HCOO]- 395.20752 195.8
[M+CH3COO]- 409.22317 206.4
[M+Na-2H]- 371.18399 185.1
[M]+ 350.20877 191.9
[M]- 350.20987 191.9
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.