PubChemLite - Alizarin-2-beta-d-glucopyranoside (C20H18O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1

InChIKey

LPUCQUKLBVSNAF-UJXPUUNTSA-N

Compound name

1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-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]+	403.10238	187.9
[M+Na]+	425.08432	195.0
[M-H]-	401.08782	191.0
[M+NH4]+	420.12892	196.1
[M+K]+	441.05826	192.8
[M+H-H2O]+	385.09236	180.1
[M+HCOO]-	447.09330	196.6
[M+CH3COO]-	461.10895	217.9
[M+Na-2H]-	423.06977	188.7
[M]+	402.09455	188.1
[M]-	402.09565	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.10238

187.9

[M+Na]+

425.08432

195.0

[M-H]-

401.08782

191.0

[M+NH4]+

420.12892

196.1

[M+K]+

441.05826

192.8

[M+H-H2O]+

385.09236

180.1

[M+HCOO]-

447.09330

196.6

[M+CH3COO]-

461.10895

217.9

[M+Na-2H]-

423.06977

188.7

[M]+

402.09455

188.1

[M]-

402.09565

188.1

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

Alizarin-2-beta-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe