CID 6449839

20-aldehyde leukotriene b4

Structural Information

Molecular Formula
C20H30O5
SMILES
C(CCC=O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
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/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
InChIKey
LVLQYGYNBVIONY-PSPARDEHSA-N
Compound name
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

350.20932 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 190.8
[M+Na]+ 373.19854 194.7
[M+NH4]+ 368.24314 191.0
[M+K]+ 389.17248 191.7
[M-H]- 349.20204 184.4
[M+Na-2H]- 371.18399 186.4
[M]+ 350.20877 188.5
[M]- 350.20987 188.5
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.