CID 6449839

Refchem:915374

Structural Information

Molecular Formula
C20H30O5
SMILES
C(CCC=O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
InChI
InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
InChIKey
LVLQYGYNBVIONY-PSPARDEHSA-N
Compound name
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

14
References

0
Patents

350.20932 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.216596 190.4
[M+Na]+ 373.198538 191.6
[M-H]- 349.202044 184.2
[M+NH4]+ 368.243143 187.0
[M+K]+ 389.172478 185.5
[M+H-H2O]+ 333.206580 183.9
[M+HCOO]- 395.207521 195.8
[M+CH3COO]- 409.223171 206.4
[M+Na-2H]- 371.183986 185.1
[M]+ 350.20877142 191.9
[M]- 350.20986858 191.9
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.