PubChemLite - 13241-28-6 (C21H20O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C21H20O9/c1-8-5-10-14(11(23)6-8)18(26)15-9(16(10)24)3-2-4-12(15)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1

InChIKey

WMMOMSNMMDMSRB-JNHRPPPUSA-N

Compound name

1-hydroxy-3-methyl-8-[(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]+	417.11800	193.1
[M+Na]+	439.09994	200.6
[M-H]-	415.10344	196.4
[M+NH4]+	434.14454	201.1
[M+K]+	455.07388	198.4
[M+H-H2O]+	399.10798	185.3
[M+HCOO]-	461.10892	201.4
[M+CH3COO]-	475.12457	222.4
[M+Na-2H]-	437.08539	192.7
[M]+	416.11017	194.1
[M]-	416.11127	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11800

193.1

[M+Na]+

439.09994

200.6

[M-H]-

415.10344

196.4

[M+NH4]+

434.14454

201.1

[M+K]+

455.07388

198.4

[M+H-H2O]+

399.10798

185.3

[M+HCOO]-

461.10892

201.4

[M+CH3COO]-

475.12457

222.4

[M+Na-2H]-

437.08539

192.7

[M]+

416.11017

194.1

[M]-

416.11127

194.1

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

13241-28-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe