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

literature stripe

Patent stripe

patents stripe