CID 5283143

5(s)-hetre

Structural Information

Molecular Formula
C20H34O3
SMILES
CCCCCCCC/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)O
InChI
InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/b10-9-,13-12-,16-14+/t19-/m1/s1
InChIKey
LSADDRSUZRRBAN-FDSUASFTSA-N
Compound name
(5S,6E,8Z,11Z)-5-hydroxyicosa-6,8,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

322.2508 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 187.7
[M+Na]+ 345.24002 189.2
[M-H]- 321.24352 182.9
[M+NH4]+ 340.28462 200.6
[M+K]+ 361.21396 183.5
[M+H-H2O]+ 305.24806 181.3
[M+HCOO]- 367.24900 203.5
[M+CH3COO]- 381.26465 206.1
[M+Na-2H]- 343.22547 183.9
[M]+ 322.25025 190.5
[M]- 322.25135 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe