CID 14463106

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

Structural Information

Molecular Formula
C22H16O9
SMILES
C1=CC(=C(C=C1[C@@H]2[C@@H]3[C@H](C4=C(O2)C=C(C=C4)O)C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O
InChI
InChI=1S/C22H16O9/c23-9-2-3-10-15(6-9)30-20(8-1-4-12(24)13(25)5-8)21-17(10)16-11(22(29)31-21)7-14(26)18(27)19(16)28/h1-7,17,20-21,23-28H/t17-,20-,21+/m1/s1
InChIKey
WEZKOSOKVUPYJW-UIFIKXQLSA-N
Compound name
(6R,6aS,12bR)-6-(3,4-dihydroxyphenyl)-3,10,11,12-tetrahydroxy-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

424.07944 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08672 195.7
[M+Na]+ 447.06866 204.2
[M-H]- 423.07216 200.0
[M+NH4]+ 442.11326 202.2
[M+K]+ 463.04260 202.7
[M+H-H2O]+ 407.07670 187.1
[M+HCOO]- 469.07764 202.0
[M+CH3COO]- 483.09329 203.4
[M+Na-2H]- 445.05411 198.5
[M]+ 424.07889 197.0
[M]- 424.07999 197.0
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

No patent data available for this compound.