CID 6479692

(1r,2s)-1-[(3r)-3,4-dihydroxy-4-oxo-3-[(3r,5r)-2-oxo-5-[(1e,5e)-tetradeca-1,5-dienyl]tetrahydrofuran-3-yl]butanoyl]oxypropane-1,2,3-tricarboxylic acid

Structural Information

Molecular Formula
C28H40O13
SMILES
CCCCCCCC/C=C/CC/C=C/[C@H]1C[C@@H](C(=O)O1)[C@](CC(=O)O[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)(C(=O)O)O
InChI
InChI=1S/C28H40O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-20(26(36)40-18)28(39,27(37)38)17-22(31)41-23(25(34)35)19(24(32)33)16-21(29)30/h9-10,13-14,18-20,23,39H,2-8,11-12,15-17H2,1H3,(H,29,30)(H,32,33)(H,34,35)(H,37,38)/b10-9+,14-13+/t18-,19-,20-,23+,28+/m0/s1
InChIKey
ILSZYBVYZFASML-ZXKPHDLDSA-N
Compound name
(1R,2S)-1-[(3R)-3-carboxy-3-hydroxy-3-[(3R,5R)-2-oxo-5-[(1E,5E)-tetradeca-1,5-dienyl]oxolan-3-yl]propanoyl]oxypropane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.2469 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.25418 224.0
[M+Na]+ 607.23612 231.1
[M-H]- 583.23962 231.6
[M+NH4]+ 602.28072 234.2
[M+K]+ 623.21006 227.6
[M+H-H2O]+ 567.24416 225.5
[M+HCOO]- 629.24510 226.5
[M+CH3COO]- 643.26075 246.5
[M+Na-2H]- 605.22157 212.1
[M]+ 584.24635 224.3
[M]- 584.24745 224.3
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.