CID 21676281

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

Structural Information

Molecular Formula
C26H28O16
SMILES
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)(CO)O
InChI
InChI=1S/C26H28O16/c27-6-15-17(33)19(35)22(42-25-23(36)26(37,7-28)8-38-25)24(40-15)41-21-18(34)16-13(32)4-10(29)5-14(16)39-20(21)9-1-2-11(30)12(31)3-9/h1-5,15,17,19,22-25,27-33,35-37H,6-8H2/t15-,17+,19+,22-,23+,24+,25+,26-/m1/s1
InChIKey
QJWRRPPVKXMSJD-QLAXZGQUSA-N
Compound name
3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.13776 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14504 230.7
[M+Na]+ 619.12698 235.0
[M-H]- 595.13048 227.7
[M+NH4]+ 614.17158 232.5
[M+K]+ 635.10092 234.5
[M+H-H2O]+ 579.13502 223.1
[M+HCOO]- 641.13596 234.5
[M+CH3COO]- 655.15161 238.6
[M+Na-2H]- 617.11243 249.9
[M]+ 596.13721 238.2
[M]- 596.13831 238.2
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.