CID 102281

Schembl276082

Structural Information

Molecular Formula
C22H34O2
SMILES
CCC=CCCC=CCC=CCCC=CCCC=CCCC(=O)O
InChI
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,7-8,10-11,14-15,18-19H,2,5-6,9,12-13,16-17,20-21H2,1H3,(H,23,24)
InChIKey
PIFPCDRPHCQLSJ-UHFFFAOYSA-N
Compound name
docosa-4,8,12,15,19-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9319
Patents

330.2559 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.263176 189.4
[M+Na]+ 353.245118 191.5
[M-H]- 329.248624 185.7
[M+NH4]+ 348.289723 202.8
[M+K]+ 369.219058 184.0
[M+H-H2O]+ 313.253160 182.8
[M+HCOO]- 375.254101 207.2
[M+CH3COO]- 389.269751 209.0
[M+Na-2H]- 351.230566 186.5
[M]+ 330.25535142 192.5
[M]- 330.25644858 192.5
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