CID 5312557

Docosatrienoic acid

Structural Information

Molecular Formula
C22H38O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-
InChIKey
WBBQTNCISCKUMU-PDBXOOCHSA-N
Compound name
(13Z,16Z,19Z)-docosa-13,16,19-trienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

820
Patents

334.28717 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.294446 192.5
[M+Na]+ 357.276388 193.9
[M-H]- 333.279894 188.7
[M+NH4]+ 352.320993 205.8
[M+K]+ 373.250328 187.5
[M+H-H2O]+ 317.284430 185.6
[M+HCOO]- 379.285371 209.9
[M+CH3COO]- 393.301021 212.0
[M+Na-2H]- 355.261836 189.5
[M]+ 334.28662142 197.2
[M]- 334.28771858 197.2
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