CID 6441454

Osbond acid

Structural Information

Molecular Formula
C22H34O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey
AVKOENOBFIYBSA-WMPRHZDHSA-N
Compound name
(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

439
References

3328
Patents

330.2559 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.26318 189.4
[M+Na]+ 353.24512 191.5
[M-H]- 329.24862 185.7
[M+NH4]+ 348.28972 202.8
[M+K]+ 369.21906 184.0
[M+H-H2O]+ 313.25316 182.8
[M+HCOO]- 375.25410 207.2
[M+CH3COO]- 389.26975 209.0
[M+Na-2H]- 351.23057 186.5
[M]+ 330.25535 192.5
[M]- 330.25645 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