CID 122164848

12,20-dioxo-leukotriene b4

Structural Information

Molecular Formula
C20H28O5
SMILES
C(CCC=O)C/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O
InChI
InChI=1S/C20H28O5/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/h3-5,7-9,13-14,17,19,23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t19-/m1/s1
InChIKey
CPTWPKCLDUXOKW-RBQYXHKQSA-N
Compound name
(5S,6Z,8E,10E,14Z)-5-hydroxy-12,20-dioxoicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

348.19366 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 188.1
[M+Na]+ 371.18288 190.1
[M-H]- 347.18638 183.3
[M+NH4]+ 366.22748 188.1
[M+K]+ 387.15682 184.2
[M+H-H2O]+ 331.19092 181.6
[M+HCOO]- 393.19186 196.7
[M+CH3COO]- 407.20751 207.9
[M+Na-2H]- 369.16833 183.5
[M]+ 348.19311 190.9
[M]- 348.19421 190.9
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

patents stripe