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

99
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 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

No literature data available for this compound.

Patent stripe

patents stripe