CID 462701

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(3r,4r,5s)-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]methoxy]chroman-4-one

Structural Information

Molecular Formula
C21H22O12
SMILES
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OCC4[C@@H]([C@H]([C@@H](C(O4)O)O)O)O)O)O
InChI
InChI=1S/C21H22O12/c22-8-4-11(25)14-12(5-8)32-19(7-1-2-9(23)10(24)3-7)20(16(14)27)31-6-13-15(26)17(28)18(29)21(30)33-13/h1-5,13,15,17-26,28-30H,6H2/t13?,15-,17+,18-,19?,20?,21?/m0/s1
InChIKey
YMSQYQKAPLBZJT-JQZQVMNBSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(3R,4R,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.1111 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.11838 205.4
[M+Na]+ 489.10032 210.0
[M-H]- 465.10382 207.8
[M+NH4]+ 484.14492 206.5
[M+K]+ 505.07426 210.7
[M+H-H2O]+ 449.10836 196.5
[M+HCOO]- 511.10930 208.6
[M+CH3COO]- 525.12495 227.4
[M+Na-2H]- 487.08577 202.8
[M]+ 466.11055 205.0
[M]- 466.11165 205.0
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.