CID 493361

[(2r,3r,4s,5r)-3,4-diacetoxy-5-(5,6-dibenzyloxy-4-oxo-2-phenyl-chromen-7-yl)oxy-tetrahydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C40H36O12
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC(=O)C)OC(=O)C
InChI
InChI=1S/C40H36O12/c1-24(41)45-23-34-37(48-25(2)42)39(49-26(3)43)40(52-34)51-33-20-32-35(30(44)19-31(50-32)29-17-11-6-12-18-29)38(47-22-28-15-9-5-10-16-28)36(33)46-21-27-13-7-4-8-14-27/h4-20,34,37,39-40H,21-23H2,1-3H3/t34-,37-,39+,40+/m1/s1
InChIKey
DDELQRVFRGZGSD-BERZWXKZSA-N
Compound name
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-[4-oxo-2-phenyl-5,6-bis(phenylmethoxy)chromen-7-yl]oxyoxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.2207 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.22798 265.1
[M+Na]+ 731.20992 266.0
[M-H]- 707.21342 281.7
[M+NH4]+ 726.25452 260.5
[M+K]+ 747.18386 269.6
[M+H-H2O]+ 691.21796 251.3
[M+HCOO]- 753.21890 277.9
[M+CH3COO]- 767.23455 278.5
[M+Na-2H]- 729.19537 258.8
[M]+ 708.22015 276.1
[M]- 708.22125 276.1
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.