CID 480087

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

Structural Information

Molecular Formula
C35H34O2
SMILES
C1[C@@H]2[C@@H](CO1)C(C(=O)C2(CC3=CC=CC=C3)CC4=CC=CC=C4)(CC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C35H34O2/c36-33-34(21-27-13-5-1-6-14-27,22-28-15-7-2-8-16-28)31-25-37-26-32(31)35(33,23-29-17-9-3-10-18-29)24-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2/t31-,32-/m1/s1
InChIKey
NKPSWDLFKUWNPT-ROJLCIKYSA-N
Compound name
(3aR,6aR)-4,4,6,6-tetrabenzyl-1,3,3a,6a-tetrahydrocyclopenta[c]furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.2559 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.26318 225.1
[M+Na]+ 509.24512 229.7
[M-H]- 485.24862 240.9
[M+NH4]+ 504.28972 237.7
[M+K]+ 525.21906 222.3
[M+H-H2O]+ 469.25316 213.1
[M+HCOO]- 531.25410 242.4
[M+CH3COO]- 545.26975 232.7
[M+Na-2H]- 507.23057 221.6
[M]+ 486.25535 223.2
[M]- 486.25645 223.2
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.