CID 5312529

17046-59-2

Structural Information

Molecular Formula
C20H34O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-
InChIKey
AHANXAKGNAKFSK-PDBXOOCHSA-N
Compound name
(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

16
References

10913
Patents

306.2559 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.263176 183.7
[M+Na]+ 329.245118 185.9
[M-H]- 305.248624 180.3
[M+NH4]+ 324.289723 198.1
[M+K]+ 345.219058 180.1
[M+H-H2O]+ 289.253160 177.2
[M+HCOO]- 351.254101 201.8
[M+CH3COO]- 365.269751 206.0
[M+Na-2H]- 327.230566 181.7
[M]+ 306.25535142 187.7
[M]- 306.25644858 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

literature stripe

Patent stripe

patents stripe