CID 11465641

23567-05-7

Structural Information

Molecular Formula
C27H22O8
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C27H22O8/c28-24(17-10-4-1-5-11-17)33-21-20-16-31-27(32-20)23(35-26(30)19-14-8-3-9-15-19)22(21)34-25(29)18-12-6-2-7-13-18/h1-15,20-23,27H,16H2/t20-,21-,22+,23-,27-/m1/s1
InChIKey
PUALUCOESOGESO-GWQOTCSHSA-N
Compound name
[(1R,2R,3S,4R,5R)-3,4-dibenzoyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.13147 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.13875 207.5
[M+Na]+ 497.12069 209.8
[M-H]- 473.12419 219.8
[M+NH4]+ 492.16529 213.8
[M+K]+ 513.09463 210.5
[M+H-H2O]+ 457.12873 197.8
[M+HCOO]- 519.12967 221.3
[M+CH3COO]- 533.14532 232.8
[M+Na-2H]- 495.10614 207.0
[M]+ 474.13092 210.7
[M]- 474.13202 210.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.