CID 154699867

Ns00117593

Structural Information

Molecular Formula
C24H40O9
SMILES
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C24H40O9/c1-2-3-11-14-17(15-12-9-7-5-4-6-8-10-13-16-18(25)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h7,9,12,15,17,19-22,24,27-29H,2-6,8,10-11,13-14,16H2,1H3,(H,25,26)(H,30,31)/b9-7-,15-12+/t17-,19-,20-,21+,22-,24?/m0/s1
InChIKey
PARPHFPLQDJYGI-SGLWAERKSA-N
Compound name
(2S,3S,4S,5R)-6-[(6S,7E,9Z)-17-carboxyheptadeca-7,9-dien-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.26724 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.27452 215.2
[M+Na]+ 495.25646 213.9
[M-H]- 471.25996 209.8
[M+NH4]+ 490.30106 210.6
[M+K]+ 511.23040 211.1
[M+H-H2O]+ 455.26450 207.7
[M+HCOO]- 517.26544 223.9
[M+CH3COO]- 531.28109 228.7
[M+Na-2H]- 493.24191 206.3
[M]+ 472.26669 217.4
[M]- 472.26779 217.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.