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]+ 626.18418 239.7
[M+Na]+ 648.16612 245.5
[M-H]- 624.16962 234.9
[M+NH4]+ 643.21072 242.4
[M+K]+ 664.14006 240.8
[M+H-H2O]+ 608.17416 234.0
[M+HCOO]- 670.17510 244.2
[M+CH3COO]- 684.19075 248.1
[M+Na-2H]- 646.15157 264.8
[M]+ 625.17635 260.5
[M]- 625.17745 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.