CID 101006857

(2s,3r,4s,5r)-2-[(2s,3r,4s,5s,6r)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Structural Information

Molecular Formula
C28H33O16
SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O
InChI
InChI=1S/C28H32O16/c1-38-16-3-10(4-17(39-2)21(16)34)25-18(7-12-13(31)5-11(30)6-15(12)41-25)42-28-26(23(36)22(35)19(8-29)43-28)44-27-24(37)20(33)14(32)9-40-27/h3-7,14,19-20,22-24,26-29,32-33,35-37H,8-9H2,1-2H3,(H2-,30,31,34)/p+1/t14-,19-,20+,22-,23+,24-,26-,27+,28-/m1/s1
InChIKey
HJGHEPQTASNXPM-OPIYWAHHSA-O
Compound name
(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.1769 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.184176 239.7
[M+Na]+ 648.166118 245.5
[M-H]- 624.169624 234.9
[M+NH4]+ 643.210723 242.4
[M+K]+ 664.140058 240.8
[M+H-H2O]+ 608.174160 234.0
[M+HCOO]- 670.175101 244.2
[M+CH3COO]- 684.190751 248.1
[M+Na-2H]- 646.151566 264.8
[M]+ 625.17635142 260.5
[M]- 625.17744858 260.5
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.