CID 13075003

5-hete methyl ester

Structural Information

Molecular Formula
C21H34O3
SMILES
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)OC)O
InChI
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(22)18-16-19-21(23)24-2/h7-8,10-11,13-15,17,20,22H,3-6,9,12,16,18-19H2,1-2H3/b8-7-,11-10-,14-13-,17-15+/t20-/m1/s1
InChIKey
RWLSHOXCJVZJMD-KPMWKZHNSA-N
Compound name
methyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

334.2508 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 190.4
[M+Na]+ 357.24002 192.4
[M-H]- 333.24352 186.9
[M+NH4]+ 352.28462 203.6
[M+K]+ 373.21396 186.7
[M+H-H2O]+ 317.24806 183.7
[M+HCOO]- 379.24900 207.6
[M+CH3COO]- 393.26465 209.5
[M+Na-2H]- 355.22547 186.7
[M]+ 334.25025 194.6
[M]- 334.25135 194.6
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

No patent data available for this compound.