CID 5283122

12-keto-10,11,14,15-tetrahydro-ltb4

Structural Information

Molecular Formula
C20H34O4
SMILES
CCCCCCCCC(=O)CC/C=C/C=C\[C@H](CCCC(=O)O)O
InChI
InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,15-11-/t19-/m1/s1
InChIKey
RRTYEHFGQWNQKK-KIQAWMAPSA-N
Compound name
(5S,6Z,8E)-5-hydroxy-12-oxoicosa-6,8-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

338.2457 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.252976 190.6
[M+Na]+ 361.234918 191.6
[M-H]- 337.238424 185.7
[M+NH4]+ 356.279523 202.5
[M+K]+ 377.208858 187.0
[M+H-H2O]+ 321.242960 183.9
[M+HCOO]- 383.243901 205.5
[M+CH3COO]- 397.259551 209.6
[M+Na-2H]- 359.220366 185.6
[M]+ 338.24515142 194.2
[M]- 338.24624858 194.2
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