1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxy-3-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)phenyl)propane-1,3-dione (C21H22O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H22O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)11(25)5-10(24)8-1-3-9(23)4-2-8/h1-4,6,14,17,19-23,26-31H,5,7H2/t14-,17-,19+,20-,21+/m1/s1

InChIKey

GCEHZSFCBPUADZ-VJXVFPJBSA-N

Compound name

1-(4-hydroxyphenyl)-3-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propane-1,3-dione

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]+	451.123476	200.2
[M+Na]+	473.105418	203.8
[M-H]-	449.108924	200.8
[M+NH4]+	468.150023	201.9
[M+K]+	489.079358	203.0
[M+H-H2O]+	433.113460	191.9
[M+HCOO]-	495.114401	206.0
[M+CH3COO]-	509.130051	222.8
[M+Na-2H]-	471.090866	194.3
[M]+	450.11565142	198.4
[M]-	450.11674858	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.123476

200.2

[M+Na]+

473.105418

203.8

[M-H]-

449.108924

200.8

[M+NH4]+

468.150023

201.9

[M+K]+

489.079358

203.0

[M+H-H2O]+

433.113460

191.9

[M+HCOO]-

495.114401

206.0

[M+CH3COO]-

509.130051

222.8

[M+Na-2H]-

471.090866

194.3

[M]+

450.11565142

198.4

[M]-

450.11674858

198.4

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

1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxy-3-((2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)phenyl)propane-1,3-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe