CID 22833650

[(2r,3r)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-8-[(2r,3r)-3,5,7-trihydroxy-3,4-dihydro-2h-chromen-2-yl]benzo[7]annulen-2-yl]-3,4-dihydro-2h-chromen-3-yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C36H28O16
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C=C(C(=C4O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O
InChI
InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1
InChIKey
AATSUYYYTHJRJO-RZYARBFNSA-N
Compound name
[(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-2-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

2094
Patents

716.13776 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.14504 243.9
[M+Na]+ 739.12698 246.6
[M+NH4]+ 734.17158 245.8
[M+K]+ 755.10092 252.3
[M-H]- 715.13048 241.0
[M+Na-2H]- 737.11243 263.5
[M]+ 716.13721 244.1
[M]- 716.13831 244.1
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.