CID 45105201

17-oxodocosahexaenoate

Structural Information

Molecular Formula
C22H30O3
SMILES
CC/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChI
InChI=1S/C22H30O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+
InChIKey
QCEBQMMZCFADMF-VIIQGJSXSA-N
Compound name
(4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosa-4,7,10,13,15,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

342.21948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22676 189.4
[M+Na]+ 365.20870 191.9
[M-H]- 341.21220 185.9
[M+NH4]+ 360.25330 202.1
[M+K]+ 381.18264 184.2
[M+H-H2O]+ 325.21674 182.9
[M+HCOO]- 387.21768 206.9
[M+CH3COO]- 401.23333 209.4
[M+Na-2H]- 363.19415 185.4
[M]+ 342.21893 191.9
[M]- 342.22003 191.9
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