CID 52921803

13z,16z,19z,22z-octacosatetraenoic acid

Structural Information

Molecular Formula
C28H48O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C28H48O2/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/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-27H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-
InChIKey
LPLFLSUGEHBUTE-DOFZRALJSA-N
Compound name
(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.36542 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.37270 216.8
[M+Na]+ 439.35464 216.0
[M-H]- 415.35814 211.8
[M+NH4]+ 434.39924 213.1
[M+K]+ 455.32858 207.5
[M+H-H2O]+ 399.36268 208.9
[M+HCOO]- 461.36362 227.2
[M+CH3COO]- 475.37927 228.3
[M+Na-2H]- 437.34009 210.7
[M]+ 416.36487 223.0
[M]- 416.36597 223.0
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.