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 219.2
[M+Na]+ 503.26152 218.9
[M-H]- 479.26502 215.1
[M+NH4]+ 498.30612 212.9
[M+K]+ 519.23546 213.7
[M+H-H2O]+ 463.26956 211.6
[M+HCOO]- 525.27050 230.8
[M+CH3COO]- 539.28615 230.2
[M+Na-2H]- 501.24697 210.8
[M]+ 480.27175 221.5
[M]- 480.27285 221.5
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.