CID 9543592

4,7,10,13,16,19-docosahexaynoic acid

Structural Information

Molecular Formula
C22H20O2
SMILES
CCC#CCC#CCC#CCC#CCC#CCC#CCCC(=O)O
InChI
InChI=1S/C22H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2,5,8,11,14,17,20-21H2,1H3,(H,23,24)
InChIKey
OYADDSIRDBGZMY-UHFFFAOYSA-N
Compound name
docosa-4,7,10,13,16,19-hexaynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.14633 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.15361 132.5
[M+Na]+ 339.13555 133.7
[M-H]- 315.13905 134.1
[M+NH4]+ 334.18015 133.2
[M+K]+ 355.10949 133.0
[M+H-H2O]+ 299.14359 131.1
[M+HCOO]- 361.14453 132.2
[M+CH3COO]- 375.16018 253.3
[M+Na-2H]- 337.12100 131.1
[M]+ 316.14578 131.6
[M]- 316.14688 131.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe