CID 467318

116310-05-5

Structural Information

Molecular Formula
C36H28O17
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C4(C3C5=C(O4)C(=C(C=C5[C@@H]6[C@@H](CC7=C(C=C(C=C7O6)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O
InChI
InChI=1S/C36H28O17/c37-12-3-18(39)14-7-23(44)32(50-24(14)5-12)17-10-27(45)36(49)29(17)28-16(8-22(43)31(47)34(28)53-36)33-26(9-15-19(40)4-13(38)6-25(15)51-33)52-35(48)11-1-20(41)30(46)21(42)2-11/h1-6,8,10,23,26,29,32-33,37-44,46-47,49H,7,9H2/t23-,26-,29?,32-,33-,36?/m1/s1
InChIKey
BEHKEBMWHIDHDT-ZTSGSCMSSA-N
Compound name
[(2R,3R)-2-[3a,5,6-trihydroxy-3-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-8bH-cyclopenta[b][1]benzofuran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

109
Patents

732.1326 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.13988 254.1
[M+Na]+ 755.12182 256.7
[M+NH4]+ 750.16642 255.6
[M+K]+ 771.09576 262.7
[M-H]- 731.12532 250.5
[M+Na-2H]- 753.10727 268.4
[M]+ 732.13205 254.0
[M]- 732.13315 254.0
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