PubChemLite - 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one (C28H32O17)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O

InChI

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

InChIKey

CEZKIFXYWPTANH-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-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	238.8
[M+Na]+	663.15316	239.5
[M+NH4]+	658.19776	238.9
[M+K]+	679.12710	245.4
[M-H]-	639.15666	232.6
[M+Na-2H]-	661.13861	258.4
[M]+	640.16339	237.0
[M]-	640.16449	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.17122

238.8

[M+Na]+

663.15316

239.5

[M+NH4]+

658.19776

238.9

[M+K]+

679.12710

245.4

[M-H]-

639.15666

232.6

[M+Na-2H]-

661.13861

258.4

[M]+

640.16339

237.0

[M]-

640.16449

237.0

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

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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