CID 10591671

Schembl5772027

Structural Information

Molecular Formula
C21H34O2
SMILES
CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h7-8,10-11,13-14,16-17H,2-6,9,12,15,18-20H2,1H3,(H,22,23)/b8-7-,11-10-,14-13-,17-16-
InChIKey
XUTVYIBVBKBHHN-ZKWNWVNESA-N
Compound name
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

318.2559 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.26318 186.6
[M+Na]+ 341.24512 188.7
[M-H]- 317.24862 183.0
[M+NH4]+ 336.28972 200.5
[M+K]+ 357.21906 182.0
[M+H-H2O]+ 301.25316 180.0
[M+HCOO]- 363.25410 204.5
[M+CH3COO]- 377.26975 207.5
[M+Na-2H]- 339.23057 184.1
[M]+ 318.25535 190.1
[M]- 318.25645 190.1
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