PubChemLite - 5-hydroxy-8-methoxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one (C25H28O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1C2=COC3=C(C2=O)C(=CC(=C3OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)OC

InChI

InChI=1S/C25H28O13/c1-32-13-7-15(34-3)14(33-2)5-10(13)11-9-36-24-18(19(11)28)12(27)6-16(23(24)35-4)37-25-22(31)21(30)20(29)17(8-26)38-25/h5-7,9,17,20-22,25-27,29-31H,8H2,1-4H3/t17-,20-,21+,22-,25-/m1/s1

InChIKey

VDIAQGCUYKTVQT-KNGJJONBSA-N

Compound name

5-hydroxy-8-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)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]+	537.16028	222.4
[M+Na]+	559.14222	228.5
[M-H]-	535.14572	229.1
[M+NH4]+	554.18682	222.7
[M+K]+	575.11616	231.8
[M+H-H2O]+	519.15026	211.5
[M+HCOO]-	581.15120	231.4
[M+CH3COO]-	595.16685	246.4
[M+Na-2H]-	557.12767	220.3
[M]+	536.15245	232.3
[M]-	536.15355	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.16028

222.4

[M+Na]+

559.14222

228.5

[M-H]-

535.14572

229.1

[M+NH4]+

554.18682

222.7

[M+K]+

575.11616

231.8

[M+H-H2O]+

519.15026

211.5

[M+HCOO]-

581.15120

231.4

[M+CH3COO]-

595.16685

246.4

[M+Na-2H]-

557.12767

220.3

[M]+

536.15245

232.3

[M]-

536.15355

232.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe