CID 102574435

(2s,3r,4s,5s,6r)-2-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C28H33O17
SMILES
COC1=CC(=CC(=C1O)O)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]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C28H32O17/c1-40-15-3-9(2-13(33)19(15)34)25-16(6-11-12(32)4-10(31)5-14(11)41-25)42-28-26(23(38)21(36)18(8-30)44-28)45-27-24(39)22(37)20(35)17(7-29)43-27/h2-6,17-18,20-24,26-30,35-39H,7-8H2,1H3,(H3-,31,32,33,34)/p+1/t17-,18-,20-,21-,22+,23+,24-,26-,27+,28-/m1/s1
InChIKey
ITUYOPAKDJPQRC-KLKIQHKLSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.17175 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.17903 238.9
[M+Na]+ 664.16097 244.7
[M-H]- 640.16447 234.1
[M+NH4]+ 659.20557 241.6
[M+K]+ 680.13491 240.7
[M+H-H2O]+ 624.16901 233.9
[M+HCOO]- 686.16995 243.4
[M+CH3COO]- 700.18560 247.3
[M+Na-2H]- 662.14642 264.6
[M]+ 641.17120 259.2
[M]- 641.17230 259.2
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.