CID 163189257

(2s,3r,4s,5s,6r)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C29H35O17
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]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-27(24(38)22(36)19(9-31)45-29)46-28-25(39)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1/t18-,19-,21-,22-,23+,24+,25-,27-,28+,29-/m1/s1
InChIKey
OHMJOPXOJGZQLD-RPOIPXSASA-O
Compound name
(2S,3R,4S,5S,6R)-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]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.18744 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.19472 243.1
[M+Na]+ 678.17666 248.9
[M-H]- 654.18016 238.4
[M+NH4]+ 673.22126 245.8
[M+K]+ 694.15060 244.2
[M+H-H2O]+ 638.18470 238.0
[M+HCOO]- 700.18564 247.5
[M+CH3COO]- 714.20129 251.4
[M+Na-2H]- 676.16211 268.7
[M]+ 655.18689 263.6
[M]- 655.18799 263.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.