CID 131769808

(+/-)4-hdha

Structural Information

Molecular Formula
C22H32O3
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(CCC(=O)O)O
InChI
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17-
InChIKey
IFRKCNPQVIJFAQ-JGDWKEERSA-N
Compound name
(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11
Patents

344.23514 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.242416 191.9
[M+Na]+ 367.224358 193.7
[M-H]- 343.227864 186.9
[M+NH4]+ 362.268963 203.9
[M+K]+ 383.198298 185.6
[M+H-H2O]+ 327.232400 185.5
[M+HCOO]- 389.233341 207.7
[M+CH3COO]- 403.248991 207.7
[M+Na-2H]- 365.209806 187.3
[M]+ 344.23459142 193.1
[M]- 344.23568858 193.1
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