CID 101422351

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

Structural Information

Molecular Formula
C26H28O14
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=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/C26H28O14/c27-7-16-20(33)22(35)23(36)26(39-16)40-25-19(32)13(31)8-37-24(25)18-12(30)6-15-17(21(18)34)11(29)5-14(38-15)9-1-3-10(28)4-2-9/h1-6,13,16,19-20,22-28,30-36H,7-8H2/t13-,16+,19-,20+,22-,23+,24-,25+,26-/m0/s1
InChIKey
LOCBOCXGFMHGIJ-XAYOXWHSSA-N
Compound name
6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1479 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.15518 229.3
[M+Na]+ 587.13712 233.2
[M-H]- 563.14062 224.5
[M+NH4]+ 582.18172 230.7
[M+K]+ 603.11106 229.9
[M+H-H2O]+ 547.14516 221.4
[M+HCOO]- 609.14610 232.7
[M+CH3COO]- 623.16175 236.9
[M+Na-2H]- 585.12257 252.1
[M]+ 564.14735 239.0
[M]- 564.14845 239.0
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.