CID 131839764

5,9,12-icosatrienoic acid

Structural Information

Molecular Formula
C20H34O2
SMILES
CCCCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h8-9,11-12,15-16H,2-7,10,13-14,17-19H2,1H3,(H,21,22)/b9-8-,12-11-,16-15-
InChIKey
LRYXBPZAMYRWHM-UCVSHGSNSA-N
Compound name
(5Z,9Z,12Z)-icosa-5,9,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.2559 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.26318 183.7
[M+Na]+ 329.24512 185.9
[M-H]- 305.24862 180.3
[M+NH4]+ 324.28972 198.1
[M+K]+ 345.21906 180.1
[M+H-H2O]+ 289.25316 177.2
[M+HCOO]- 351.25410 201.8
[M+CH3COO]- 365.26975 206.0
[M+Na-2H]- 327.23057 181.7
[M]+ 306.25535 187.7
[M]- 306.25645 187.7
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

No patent data available for this compound.