CID 21722010

5,7-dihydroxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C26H28O16
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C(=C4)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C26H28O16/c27-4-12-18(34)21(37)23(39)26(42-12)15-20(36)14(25-22(38)17(33)10(31)5-40-25)19(35)13-7(28)3-11(41-24(13)15)6-1-8(29)16(32)9(30)2-6/h1-3,10,12,17-18,21-23,25-27,29-39H,4-5H2/t10-,12+,17-,18+,21-,22+,23+,25-,26-/m0/s1
InChIKey
HTGNGWRYVOWYKH-RWSKEOFRSA-N
Compound name
5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.13776 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14504 229.7
[M+Na]+ 619.12698 233.9
[M-H]- 595.13048 225.3
[M+NH4]+ 614.17158 231.3
[M+K]+ 635.10092 231.1
[M+H-H2O]+ 579.13502 223.7
[M+HCOO]- 641.13596 233.4
[M+CH3COO]- 655.15161 237.5
[M+Na-2H]- 617.11243 254.0
[M]+ 596.13721 239.2
[M]- 596.13831 239.2
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.