PubChemLite - 5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3,7-bis[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one (C28H32O17)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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

InChI

InChI=1S/C28H32O17/c1-40-24-12(41-27-21(38)19(36)16(33)13(7-29)42-27)6-11(32)15-18(35)26(23(44-25(15)24)9-2-4-10(31)5-3-9)45-28-22(39)20(37)17(34)14(8-30)43-28/h2-6,13-14,16-17,19-22,27-34,36-39H,7-8H2,1H3/t13-,14-,16-,17-,19+,20+,21-,22-,27-,28+/m1/s1

InChIKey

CFIHXLIHVDSMJY-IJBXCHOPSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	641.17122	240.5
[M+Na]+	663.15316	244.2
[M-H]-	639.15666	236.2
[M+NH4]+	658.19776	241.9
[M+K]+	679.12710	240.3
[M+H-H2O]+	623.16120	234.0
[M+HCOO]-	685.16214	243.7
[M+CH3COO]-	699.17779	247.6
[M+Na-2H]-	661.13861	263.8
[M]+	640.16339	249.0
[M]-	640.16449	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.17122

240.5

[M+Na]+

663.15316

244.2

[M-H]-

639.15666

236.2

[M+NH4]+

658.19776

241.9

[M+K]+

679.12710

240.3

[M+H-H2O]+

623.16120

234.0

[M+HCOO]-

685.16214

243.7

[M+CH3COO]-

699.17779

247.6

[M+Na-2H]-

661.13861

263.8

[M]+

640.16339

249.0

[M]-

640.16449

249.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-hydroxy-2-(4-hydroxyphenyl)-8-methoxy-3,7-bis[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe