CID 52921843

28:3(5z,9z,21z)

Structural Information

Molecular Formula
C28H50O2
SMILES
CCCCCC/C=C\CCCCCCCCCC/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C28H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h7-8,19-20,23-24H,2-6,9-18,21-22,25-27H2,1H3,(H,29,30)/b8-7-,20-19-,24-23-
InChIKey
RDFXKQGVRMEZRJ-QVLUYBMUSA-N
Compound name
(5Z,9Z,21Z)-octacosa-5,9,21-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.38107 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.38835 218.4
[M+Na]+ 441.37029 217.2
[M-H]- 417.37379 213.3
[M+NH4]+ 436.41489 214.9
[M+K]+ 457.34423 209.3
[M+H-H2O]+ 401.37833 210.3
[M+HCOO]- 463.37927 228.5
[M+CH3COO]- 477.39492 229.7
[M+Na-2H]- 439.35574 212.2
[M]+ 418.38052 225.3
[M]- 418.38162 225.3
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.