CID 5280876

136696-10-1

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O
InChI
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1
InChIKey
SJVWVCVZWMJXOK-NOJHDUNKSA-N
Compound name
(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

28
Patents

334.21442 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.221696 187.5
[M+Na]+ 357.203638 189.3
[M-H]- 333.207144 182.8
[M+NH4]+ 352.248243 199.6
[M+K]+ 373.177578 183.4
[M+H-H2O]+ 317.211680 181.1
[M+HCOO]- 379.212621 202.9
[M+CH3COO]- 393.228271 206.7
[M+Na-2H]- 355.189086 182.7
[M]+ 334.21387142 189.6
[M]- 334.21496858 189.6
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