CID 20054831

Schembl316909

Structural Information

Molecular Formula
C26H28O14
SMILES
C1[C@@]([C@H](C(O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)(CO)O
InChI
InChI=1S/C26H28O14/c27-8-18-22(40-25-23(34)26(35,9-28)10-36-25)20(32)21(33)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21-,22-,23+,24-,25?,26-/m1/s1
InChIKey
FDRBRRBUPLHXEM-PUVROTEMSA-N
Compound name
7-[(2S,3R,4R,5S,6R)-5-[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1101
Patents

564.1479 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.155176 228.5
[M+Na]+ 587.137118 232.9
[M-H]- 563.140624 225.4
[M+NH4]+ 582.181723 230.3
[M+K]+ 603.111058 232.0
[M+H-H2O]+ 547.145160 219.6
[M+HCOO]- 609.146101 232.3
[M+CH3COO]- 623.161751 236.5
[M+Na-2H]- 585.122566 247.0
[M]+ 564.14735142 236.7
[M]- 564.14844858 236.7
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

patents stripe