CID 476341

Succedaneaflavanone hexaacetate

Structural Information

Molecular Formula
C42H34O16
SMILES
CC(=O)OC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)C4=C(C=C5C(=C4OC(=O)C)C(=O)C[C@H](O5)C6=CC=C(C=C6)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C42H34O16/c1-19(43)51-27-11-7-25(8-12-27)31-15-29(49)37-33(57-31)17-35(53-21(3)45)39(41(37)55-23(5)47)40-36(54-22(4)46)18-34-38(42(40)56-24(6)48)30(50)16-32(58-34)26-9-13-28(14-10-26)52-20(2)44/h7-14,17-18,31-32H,15-16H2,1-6H3/t31-,32-/m0/s1
InChIKey
FKOBLYWISBVSOE-ACHIHNKUSA-N
Compound name
[4-[(2S)-5,7-diacetyloxy-6-[(2S)-5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

794.1847 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.19198 274.7
[M+Na]+ 817.17392 279.2
[M-H]- 793.17742 278.6
[M+NH4]+ 812.21852 278.1
[M+K]+ 833.14786 265.6
[M+H-H2O]+ 777.18196 261.4
[M+HCOO]- 839.18290 279.3
[M+CH3COO]- 853.19855 302.0
[M+Na-2H]- 815.15937 298.0
[M]+ 794.18415 301.6
[M]- 794.18525 301.6
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.