CID 466320

Morelloflavone acetate

Structural Information

Molecular Formula
C44H34O18
SMILES
CC(=O)OC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C44H34O18/c1-19(45)54-28-11-8-26(9-12-28)43-41(42(53)39-34(58-23(5)49)15-29(55-20(2)46)16-35(39)62-43)40-37(60-25(7)51)18-36(59-24(6)50)38-30(52)17-32(61-44(38)40)27-10-13-31(56-21(3)47)33(14-27)57-22(4)48/h8-18,41,43H,1-7H3/t41-,43+/m0/s1
InChIKey
FPYYLJWZQBPFMX-BXEVYTFUSA-N
Compound name
[4-[(2S,3R)-5,7-diacetyloxy-3-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-8-yl]-4-oxo-2,3-dihydrochromen-2-yl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.1745 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.18178 279.6
[M+Na]+ 873.16372 284.7
[M-H]- 849.16722 285.7
[M+NH4]+ 868.20832 283.9
[M+K]+ 889.13766 269.5
[M+H-H2O]+ 833.17176 266.7
[M+HCOO]- 895.17270 284.9
[M+CH3COO]- 909.18835 311.5
[M+Na-2H]- 871.14917 303.7
[M]+ 850.17395 310.0
[M]- 850.17505 310.0
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.