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

17
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

literature stripe

Patent stripe

patents stripe