CID 45105199

17-oxo-omega3-docosapentaenoate

Structural Information

Molecular Formula
C22H32O3
SMILES
CC/C=C\CC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChI
InChI=1S/C22H32O3/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/h3,5-8,11,13,15-16,19H,2,4,9-10,12,14,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,15-3-,19-16+
InChIKey
PWVSFTLICCBISU-UCMLWGQMSA-N
Compound name
(7Z,10Z,13Z,15E,19Z)-17-oxodocosa-7,10,13,15,19-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

344.23514 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.242416 191.1
[M+Na]+ 367.224358 193.2
[M-H]- 343.227864 187.5
[M+NH4]+ 362.268963 203.7
[M+K]+ 383.198298 186.0
[M+H-H2O]+ 327.232400 184.4
[M+HCOO]- 389.233341 208.3
[M+CH3COO]- 403.248991 210.9
[M+Na-2H]- 365.209806 187.0
[M]+ 344.23459142 194.3
[M]- 344.23568858 194.3
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