CID 480096

(3ar,4s,6s,6ar)-4,6-dibenzyl-4,6-bis(3-phenylpropyl)-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one

Structural Information

Molecular Formula
C39H42O2
SMILES
C1[C@@H]2[C@@H](CO1)[C@](C(=O)[C@@]2(CCCC3=CC=CC=C3)CC4=CC=CC=C4)(CCCC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C39H42O2/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/h1-12,15-22,35-36H,13-14,23-30H2/t35-,36-,38+,39+/m1/s1
InChIKey
AWLZYQAZHKELQZ-DDLQZHSQSA-N
Compound name
(3aR,4S,6S,6aR)-4,6-dibenzyl-4,6-bis(3-phenylpropyl)-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.3185 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.32578 241.7
[M+Na]+ 565.30772 244.3
[M-H]- 541.31122 256.5
[M+NH4]+ 560.35232 251.8
[M+K]+ 581.28166 236.2
[M+H-H2O]+ 525.31576 228.9
[M+HCOO]- 587.31670 257.4
[M+CH3COO]- 601.33235 247.4
[M+Na-2H]- 563.29317 236.1
[M]+ 542.31795 240.7
[M]- 542.31905 240.7
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.