PubChemLite - 1,2,6,8-tetrahydroxy-3-methylanthraquinone 2-o-b-d-glucoside (C21H20O11)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)O

InChI

InChI=1S/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3

InChIKey

RYQBZVIMEYASQP-UHFFFAOYSA-N

Compound name

1,6,8-trihydroxy-3-methyl-2-[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]+	449.10784	200.5
[M+Na]+	471.08978	210.6
[M+NH4]+	466.13438	202.7
[M+K]+	487.06372	209.6
[M-H]-	447.09328	200.8
[M+Na-2H]-	469.07523	197.4
[M]+	448.10001	201.5
[M]-	448.10111	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10784

200.5

[M+Na]+

471.08978

210.6

[M+NH4]+

466.13438

202.7

[M+K]+

487.06372

209.6

[M-H]-

447.09328

200.8

[M+Na-2H]-

469.07523

197.4

[M]+

448.10001

201.5

[M]-

448.10111

201.5

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

1,2,6,8-tetrahydroxy-3-methylanthraquinone 2-o-b-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe