CID 6475708

(2s,4s)-2,4-bis((2e)-3-phenylprop-2-enyl)-2,4-bisbenzyl-7-oxabicyclo[3.3.0]octan-3-one

Structural Information

Molecular Formula
C39H38O2
SMILES
C1OC[C@@H]2[C@@H]1[C@@](C(=O)[C@]2(CC3=CC=CC=C3)C/C=C/C4=CC=CC=C4)(CC5=CC=CC=C5)C/C=C/C6=CC=CC=C6
InChI
InChI=1S/C39H38O2/c40-37-38(27-33-19-9-3-10-20-33,25-13-23-31-15-5-1-6-16-31)35-29-41-30-36(35)39(37,28-34-21-11-4-12-22-34)26-14-24-32-17-7-2-8-18-32/h1-24,35-36H,25-30H2/b23-13+,24-14+/t35-,36-,38+,39+/m1/s1
InChIKey
QMPXMGHJTSIOGM-JBLITATRSA-N
Compound name
(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis[(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

538.2872 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.29448 241.4
[M+Na]+ 561.27642 244.8
[M-H]- 537.27992 256.4
[M+NH4]+ 556.32102 251.7
[M+K]+ 577.25036 235.5
[M+H-H2O]+ 521.28446 228.8
[M+HCOO]- 583.28540 257.5
[M+CH3COO]- 597.30105 247.3
[M+Na-2H]- 559.26187 235.7
[M]+ 538.28665 239.0
[M]- 538.28775 239.0
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.