CID 171392392

Chebi:231327

Structural Information

Molecular Formula
C26H40O8
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C26H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27)33-26-23(30)21(28)22(29)24(34-26)25(31)32/h6-7,9-10,12-13,15-16,21-24,26,28-30H,2-5,8,11,14,17-19H2,1H3,(H,31,32)/b7-6-,10-9-,13-12-,16-15-/t21-,22-,23+,24-,26+/m0/s1
InChIKey
VWVMDERVVBLEDD-LSYDOSTCSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.2723 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.27958 220.3
[M+Na]+ 503.26152 220.9
[M+NH4]+ 498.30612 215.6
[M+K]+ 519.23546 217.4
[M-H]- 479.26502 212.8
[M+Na-2H]- 501.24697 213.3
[M]+ 480.27175 216.6
[M]- 480.27285 216.6
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.