CID 21124758

Schembl1674784

Structural Information

Molecular Formula
C36H28O16
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)OC(=O)C7=CC(=C(C(=C7)O)O)O)O
InChI
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-25(44)34(50-27(18)7-14)12-1-16-17(35-26(45)11-19-21(40)6-15(38)8-28(19)51-35)9-24(43)32(47)30(16)33(48)29(4-12)52-36(49)13-2-22(41)31(46)23(42)3-13/h1-9,25-26,34-35,37-47H,10-11H2/t25-,26-,34-,35-/m1/s1
InChIKey
OGJAEMWMWKYTFR-CJSXLACTSA-N
Compound name
[3,4-dihydroxy-5-oxo-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

716.13776 Da
Monoisotopic Mass

3.1
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

No literature data available for this compound.

Patent stripe

patents stripe