CID 6479693

(1r,2s)-1-[(3r)-3,4-dihydroxy-4-oxo-3-[(3r,5r)-2-oxo-5-[(1e,5e,8z)-tetradeca-1,5,8-trienyl]tetrahydrofuran-3-yl]butanoyl]oxypropane-1,2,3-tricarboxylic acid

Structural Information

Molecular Formula
C28H38O13
SMILES
CCCCC/C=C\C/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/C28H38O13/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/h6-7,9-10,13-14,18-20,23,39H,2-5,8,11-12,15-17H2,1H3,(H,29,30)(H,32,33)(H,34,35)(H,37,38)/b7-6-,10-9+,14-13+/t18-,19-,20-,23+,28+/m0/s1
InChIKey
BUDVJTLKHWKZFS-DJZHJTMZSA-N
Compound name
(1R,2S)-1-[(3R)-3-carboxy-3-hydroxy-3-[(3R,5R)-2-oxo-5-[(1E,5E,8Z)-tetradeca-1,5,8-trienyl]oxolan-3-yl]propanoyl]oxypropane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.23126 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.23854 222.1
[M+Na]+ 605.22048 229.8
[M-H]- 581.22398 230.6
[M+NH4]+ 600.26508 232.7
[M+K]+ 621.19442 225.8
[M+H-H2O]+ 565.22852 223.7
[M+HCOO]- 627.22946 225.5
[M+CH3COO]- 641.24511 245.4
[M+Na-2H]- 603.20593 210.8
[M]+ 582.23071 222.2
[M]- 582.23181 222.2
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.