CID 102164179

5-oxoicosapentaenoate

Structural Information

Molecular Formula
C20H28O3
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
InChI
InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+
InChIKey
KVLNCELNGBMHDX-FCWZHQICSA-N
Compound name
(6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

316.20386 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 182.2
[M+Na]+ 339.19308 185.2
[M-H]- 315.19658 179.0
[M+NH4]+ 334.23768 196.0
[M+K]+ 355.16702 178.5
[M+H-H2O]+ 299.20112 175.9
[M+HCOO]- 361.20206 200.2
[M+CH3COO]- 375.21771 204.9
[M+Na-2H]- 337.17853 179.2
[M]+ 316.20331 184.7
[M]- 316.20441 184.7
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.