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 190.3
[M+Na]+ 357.24002 196.5
[M+NH4]+ 352.28462 193.5
[M+K]+ 373.21396 189.0
[M-H]- 333.24352 186.5
[M+Na-2H]- 355.22547 188.2
[M]+ 334.25025 189.4
[M]- 334.25135 189.4
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