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]+	449.107836	199.6
[M+Na]+	471.089778	206.7
[M-H]-	447.093284	200.7
[M+NH4]+	466.134383	204.9
[M+K]+	487.063718	205.8
[M+H-H2O]+	431.097820	192.0
[M+HCOO]-	493.098761	204.7
[M+CH3COO]-	507.114411	227.8
[M+Na-2H]-	469.075226	197.6
[M]+	448.10001142	201.0
[M]-	448.10110858	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.107836

199.6

[M+Na]+

471.089778

206.7

[M-H]-

447.093284

200.7

[M+NH4]+

466.134383

204.9

[M+K]+

487.063718

205.8

[M+H-H2O]+

431.097820

192.0

[M+HCOO]-

493.098761

204.7

[M+CH3COO]-

507.114411

227.8

[M+Na-2H]-

469.075226

197.6

[M]+

448.10001142

201.0

[M]-

448.10110858

201.0

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