CID 171392396

Chebi:231329

Structural Information

Molecular Formula
C26H40O9
SMILES
CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C26H40O9/c1-2-3-13-16-19(34-26-23(31)21(29)22(30)24(35-26)25(32)33)17-14-11-9-7-5-4-6-8-10-12-15-18-20(27)28/h4-5,8-11,14,17,19,21-24,26,29-31H,2-3,6-7,12-13,15-16,18H2,1H3,(H,27,28)(H,32,33)/b5-4-,10-8-,11-9-,17-14+/t19?,21-,22-,23+,24-,26+/m0/s1
InChIKey
IRMVKDVEBXHONS-FNCRSQDMSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(7E,9Z,12Z,15Z)-19-carboxynonadeca-7,9,12,15-tetraen-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.26724 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.27452 221.1
[M+Na]+ 519.25646 219.7
[M-H]- 495.25996 212.4
[M+NH4]+ 514.30106 213.7
[M+K]+ 535.23040 215.2
[M+H-H2O]+ 479.26450 213.6
[M+HCOO]- 541.26544 227.4
[M+CH3COO]- 555.28109 232.1
[M+Na-2H]- 517.24191 211.4
[M]+ 496.26669 209.8
[M]- 496.26779 209.8
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.