PubChemLite - Natsudaidain 3-(4-o-3-hydroxy-3-methylglutaroylglucoside) (C33H40O18)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O)(CC(=O)OC1C(OC(C(C1O)O)OC2=C(OC3=C(C2=O)C(=C(C(=C3OC)OC)OC)OC)C4=CC(=C(C=C4)OC)OC)CO)O

InChI

InChI=1S/C33H40O18/c1-33(41,11-18(35)36)12-19(37)49-25-17(13-34)48-32(23(40)22(25)39)51-28-21(38)20-26(44-4)29(45-5)31(47-7)30(46-6)27(20)50-24(28)14-8-9-15(42-2)16(10-14)43-3/h8-10,17,22-23,25,32,34,39-41H,11-13H2,1-7H3,(H,35,36)

InChIKey

CVXKGASPLHAFDX-UHFFFAOYSA-N

Compound name

5-[6-[2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid

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]+	725.22872	255.9
[M+Na]+	747.21066	260.2
[M-H]-	723.21416	255.3
[M+NH4]+	742.25526	257.8
[M+K]+	763.18460	249.4
[M+H-H2O]+	707.21870	246.1
[M+HCOO]-	769.21964	259.4
[M+CH3COO]-	783.23529	283.6
[M+Na-2H]-	745.19611	278.4
[M]+	724.22089	267.3
[M]-	724.22199	267.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.22872

255.9

[M+Na]+

747.21066

260.2

[M-H]-

723.21416

255.3

[M+NH4]+

742.25526

257.8

[M+K]+

763.18460

249.4

[M+H-H2O]+

707.21870

246.1

[M+HCOO]-

769.21964

259.4

[M+CH3COO]-

783.23529

283.6

[M+Na-2H]-

745.19611

278.4

[M]+

724.22089

267.3

[M]-

724.22199

267.3

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

Natsudaidain 3-(4-o-3-hydroxy-3-methylglutaroylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe