CID 6475707

(3ar,6ar)-4,4,6,6-tetrakis[(e)-cinnamyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one

Structural Information

Molecular Formula
C43H42O2
SMILES
C1OC[C@@H]2[C@@H]1C(C(=O)C2(C/C=C/C3=CC=CC=C3)C/C=C/C4=CC=CC=C4)(C/C=C/C5=CC=CC=C5)C/C=C/C6=CC=CC=C6
InChI
InChI=1S/C43H42O2/c44-41-42(29-13-25-35-17-5-1-6-18-35,30-14-26-36-19-7-2-8-20-36)39-33-45-34-40(39)43(41,31-15-27-37-21-9-3-10-22-37)32-16-28-38-23-11-4-12-24-38/h1-28,39-40H,29-34H2/b25-13+,26-14+,27-15+,28-16+/t39-,40-/m1/s1
InChIKey
MAXPJTVHCQBQQE-VOHUHAEWSA-N
Compound name
(3aR,6aR)-4,4,6,6-tetrakis[(E)-3-phenylprop-2-enyl]-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.3185 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.32578 257.2
[M+Na]+ 613.30772 259.4
[M-H]- 589.31122 271.3
[M+NH4]+ 608.35232 265.2
[M+K]+ 629.28166 248.3
[M+H-H2O]+ 573.31576 243.9
[M+HCOO]- 635.31670 272.1
[M+CH3COO]- 649.33235 261.3
[M+Na-2H]- 611.29317 249.3
[M]+ 590.31795 254.3
[M]- 590.31905 254.3
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.