PubChemLite - Chebi:168627 (C20H19O11)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@H]([C@@H]([C@@H](O4)CO)O)O)O)O

InChI

InChI=1S/C20H18O11/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26)/p+1/t15-,17+,18-,20+/m0/s1

InChIKey

WIEYMFHXYNRELM-ZNWBIBPKSA-O

Compound name

5-[3-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxychromenylium-2-yl]benzene-1,2,3-triol

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]+	436.10002	198.1
[M+Na]+	458.08196	204.3
[M-H]-	434.08546	202.1
[M+NH4]+	453.12656	202.2
[M+K]+	474.05590	198.1
[M+H-H2O]+	418.09000	193.6
[M+HCOO]-	480.09094	206.1
[M+CH3COO]-	494.10659	210.3
[M+Na-2H]-	456.06741	199.5
[M]+	435.09219	199.5
[M]-	435.09329	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.10002

198.1

[M+Na]+

458.08196

204.3

[M-H]-

434.08546

202.1

[M+NH4]+

453.12656

202.2

[M+K]+

474.05590

198.1

[M+H-H2O]+

418.09000

193.6

[M+HCOO]-

480.09094

206.1

[M+CH3COO]-

494.10659

210.3

[M+Na-2H]-

456.06741

199.5

[M]+

435.09219

199.5

[M]-

435.09329

199.5

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

Chebi:168627

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe