CID 493358

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

Structural Information

Molecular Formula
C43H40O14
SMILES
CC(=O)OC[C@@H]1[C@H]([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)OC(=O)C
InChI
InChI=1S/C43H40O14/c1-25(44)49-24-36-39(52-26(2)45)41(53-27(3)46)42(54-28(4)47)43(57-36)56-35-21-34-37(32(48)20-33(55-34)31-18-12-7-13-19-31)40(51-23-30-16-10-6-11-17-30)38(35)50-22-29-14-8-5-9-15-29/h5-21,36,39,41-43H,22-24H2,1-4H3/t36-,39-,41+,42-,43-/m1/s1
InChIKey
KXWHMYULIBJJNS-BLFHROISSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-oxo-2-phenyl-5,6-bis(phenylmethoxy)chromen-7-yl]oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

780.2418 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.24908 278.6
[M+Na]+ 803.23102 276.9
[M-H]- 779.23452 293.5
[M+NH4]+ 798.27562 268.6
[M+K]+ 819.20496 283.5
[M+H-H2O]+ 763.23906 261.6
[M+HCOO]- 825.24000 287.2
[M+CH3COO]- 839.25565 293.1
[M+Na-2H]- 801.21647 272.2
[M]+ 780.24125 289.6
[M]- 780.24235 289.6
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.