CID 9499275

[1,1'-biphenyl]-4-carboxylic acid, hexahydro-2-oxo-4-[(triphenylmethoxy)methyl]-2h-cyclopenta[b]furan-5-yl ester, [3ar-(3aalpha,4alpha,5beta,6aalpha)]-

Structural Information

Molecular Formula
C40H34O5
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C40H34O5/c41-38-25-34-35(37(26-36(34)44-38)45-39(42)30-23-21-29(22-24-30)28-13-5-1-6-14-28)27-43-40(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-24,34-37H,25-27H2/t34-,35-,36+,37-/m1/s1
InChIKey
ZGGPFUCOCCBSDP-GOFGAPPUSA-N
Compound name
[(3aR,4S,5R,6aS)-2-oxo-4-(trityloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.2406 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.24788 243.0
[M+Na]+ 617.22982 243.8
[M-H]- 593.23332 261.0
[M+NH4]+ 612.27442 245.9
[M+K]+ 633.20376 239.3
[M+H-H2O]+ 577.23786 231.2
[M+HCOO]- 639.23880 256.9
[M+CH3COO]- 653.25445 248.1
[M+Na-2H]- 615.21527 237.6
[M]+ 594.24005 241.6
[M]- 594.24115 241.6
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.