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

2160
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 245.6
[M+Na]+ 739.12698 247.0
[M-H]- 715.13048 241.7
[M+NH4]+ 734.17158 245.7
[M+K]+ 755.10092 231.4
[M+H-H2O]+ 699.13502 232.0
[M+HCOO]- 761.13596 247.4
[M+CH3COO]- 775.15161 251.0
[M+Na-2H]- 737.11243 264.0
[M]+ 716.13721 262.4
[M]- 716.13831 262.4
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

patents stripe