CID 53481456

12-oxo-10,11-dihydro-20-cooh-ltb4

Structural Information

Molecular Formula
C20H30O6
SMILES
C(CCC(=O)O)C/C=C\CC(=O)CC/C=C/C=C\[C@@H](CCCC(=O)O)O
InChI
InChI=1S/C20H30O6/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/h2,4-6,8,13,18,22H,1,3,7,9-12,14-16H2,(H,23,24)(H,25,26)/b5-4+,6-2-,13-8-/t18-/m0/s1
InChIKey
RYMSXFPLTLWXCK-VJNSNPJLSA-N
Compound name
(5R,6Z,8E,14Z)-5-hydroxy-12-oxoicosa-6,8,14-trienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

366.20422 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.211496 192.6
[M+Na]+ 389.193438 193.4
[M-H]- 365.196944 186.3
[M+NH4]+ 384.238043 191.1
[M+K]+ 405.167378 188.5
[M+H-H2O]+ 349.201480 186.0
[M+HCOO]- 411.202421 195.2
[M+CH3COO]- 425.218071 210.0
[M+Na-2H]- 387.178886 186.2
[M]+ 366.20367142 195.0
[M]- 366.20476858 195.0
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

No patent data available for this compound.