CID 53481457

12-oxo-20-carboxy-leukotriene b4

Structural Information

Molecular Formula
C20H28O6
SMILES
C(CCC(=O)O)C/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O
InChI
InChI=1S/C20H28O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,18,22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,12-7+,13-8-/t18-/m0/s1
InChIKey
VLMCDTMNMDDMLC-NZXMSVEXSA-N
Compound name
(5R,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

364.1886 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19588 191.7
[M+Na]+ 387.17782 195.6
[M+NH4]+ 382.22242 192.5
[M+K]+ 403.15176 192.5
[M-H]- 363.18132 188.0
[M+Na-2H]- 385.16327 186.5
[M]+ 364.18805 190.6
[M]- 364.18915 190.6
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

patents stripe