CID 129906873

[tetrahydroxy-(hydroxymethyl)-isopropenyl-dimethyl-oxo-[?]yl] (2e,4e)-trideca-2,4-dienoate

Structural Information

Molecular Formula
C33H48O9
SMILES
CCCCCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@H]3[C@](O3)([C@H]([C@]4([C@H]([C@]2([C@@H](C[C@]1(C(=C)C)O)C)O)C=C(C4=O)C)O)O)CO
InChI
InChI=1S/C33H48O9/c1-6-7-8-9-10-11-12-13-14-15-16-24(35)41-27-25-28-31(19-34,42-28)29(37)33(40)23(17-21(4)26(33)36)32(25,39)22(5)18-30(27,38)20(2)3/h13-17,22-23,25,27-29,34,37-40H,2,6-12,18-19H2,1,3-5H3/b14-13+,16-15+/t22-,23+,25-,27-,28+,29-,30-,31+,32+,33-/m1/s1
InChIKey
AWIVAFPUZBCXDH-UJEIUMRNSA-N
Compound name
[(1S,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-trideca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.32983 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33711 226.6
[M+Na]+ 611.31905 230.3
[M-H]- 587.32255 226.5
[M+NH4]+ 606.36365 233.1
[M+K]+ 627.29299 228.6
[M+H-H2O]+ 571.32709 226.8
[M+HCOO]- 633.32803 225.4
[M+CH3COO]- 647.34368 250.8
[M+Na-2H]- 609.30450 224.2
[M]+ 588.32928 232.2
[M]- 588.33038 232.2
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.