CID 171392394

Chebi:231328

Structural Information

Molecular Formula
C26H40O9
SMILES
C(CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C26H40O9/c27-20(28)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-34-26-23(31)21(29)22(30)24(35-26)25(32)33/h1,3-4,6-7,9-10,12,21-24,26,29-31H,2,5,8,11,13-19H2,(H,27,28)(H,32,33)/b3-1-,6-4-,9-7-,12-10-/t21-,22-,23+,24-,26+/m0/s1
InChIKey
WTCXSINGJNZZJC-YTLVPEGVSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(6Z,9Z,12Z,15Z)-19-carboxynonadeca-6,9,12,15-tetraenoxy]-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.27452 220.7
[M+Na]+ 519.25646 219.5
[M-H]- 495.25996 215.0
[M+NH4]+ 514.30106 212.6
[M+K]+ 535.23040 214.4
[M+H-H2O]+ 479.26450 212.9
[M+HCOO]- 541.26544 230.2
[M+CH3COO]- 555.28109 231.2
[M+Na-2H]- 517.24191 212.2
[M]+ 496.26669 222.7
[M]- 496.26779 222.7
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.