CID 10940983

2-(3,4-dihydroxyphenyl)-3-[(2s,3r,4s,5r)-4,5-dihydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one

Structural Information

Molecular Formula
C26H28O16
SMILES
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)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
InChI
InChI=1S/C26H28O16/c27-6-15-18(34)20(36)21(37)25(40-15)42-24-17(33)13(32)7-38-26(24)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17+,18-,20+,21-,24-,25+,26+/m1/s1
InChIKey
WHMARGBEIHSMRN-CJNLAGEVSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.13776 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14504 232.6
[M+Na]+ 619.12698 236.2
[M-H]- 595.13048 227.9
[M+NH4]+ 614.17158 233.9
[M+K]+ 635.10092 233.0
[M+H-H2O]+ 579.13502 225.6
[M+HCOO]- 641.13596 235.9
[M+CH3COO]- 655.15161 240.0
[M+Na-2H]- 617.11243 255.5
[M]+ 596.13721 241.2
[M]- 596.13831 241.2
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.