CID 53481460

12-oxo-20-trihydroxy-leukotriene b4

Structural Information

Molecular Formula
C20H30O7
SMILES
C(CCC(O)(O)O)C/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](CCCC(=O)O)O
InChI
InChI=1S/C20H30O7/c21-17(11-6-2-1-5-9-16-20(25,26)27)12-7-3-4-8-13-18(22)14-10-15-19(23)24/h2-4,6-8,12-13,18,22,25-27H,1,5,9-11,14-16H2,(H,23,24)/b4-3+,6-2-,12-7+,13-8-/t18-/m0/s1
InChIKey
QVZXILIWUPKGPA-CWJNPFRJSA-N
Compound name
(5R,6Z,8E,10E,14Z)-5,20,20,20-tetrahydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

382.19916 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.20644 194.6
[M+Na]+ 405.18838 189.9
[M-H]- 381.19188 182.8
[M+NH4]+ 400.23298 183.3
[M+K]+ 421.16232 189.2
[M+H-H2O]+ 365.19642 188.7
[M+HCOO]- 427.19736 191.4
[M+CH3COO]- 441.21301 206.5
[M+Na-2H]- 403.17383 189.8
[M]+ 382.19861 182.0
[M]- 382.19971 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.