CID 14463113

6a,12b-dihydro-3,10,11,12-tetrahydroxy-6-(3,4,5-trihydroxyphenyl)-[2]benzopyrano[3,4-c]benzopyran-8(6h)-one

Structural Information

Molecular Formula
C22H16O10
SMILES
C1=CC2=C(C=C1O)O[C@@H]([C@@H]3[C@H]2C4=C(C(=C(C=C4C(=O)O3)O)O)O)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C22H16O10/c23-8-1-2-9-14(5-8)31-20(7-3-11(24)17(27)12(25)4-7)21-16(9)15-10(22(30)32-21)6-13(26)18(28)19(15)29/h1-6,16,20-21,23-29H/t16-,20-,21+/m1/s1
InChIKey
FDVGUFRMRNGBAK-HBGVWJBISA-N
Compound name
(6R,6aS,12bR)-3,10,11,12-tetrahydroxy-6-(3,4,5-trihydroxyphenyl)-6a,12b-dihydro-6H-isochromeno[3,4-c]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.07434 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.08162 199.5
[M+Na]+ 463.06356 207.9
[M-H]- 439.06706 202.8
[M+NH4]+ 458.10816 204.7
[M+K]+ 479.03750 207.0
[M+H-H2O]+ 423.07160 190.9
[M+HCOO]- 485.07254 204.2
[M+CH3COO]- 499.08819 206.5
[M+Na-2H]- 461.04901 201.5
[M]+ 440.07379 201.0
[M]- 440.07489 201.0
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

No patent data available for this compound.