Chrysophanein (C21H20O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O

InChI

InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)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

QKPDYSSHOSPOKH-JNHRPPPUSA-N

Compound name

8-hydroxy-3-methyl-1-[(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]+	417.117996	193.1
[M+Na]+	439.099938	200.6
[M-H]-	415.103444	196.4
[M+NH4]+	434.144543	201.1
[M+K]+	455.073878	198.4
[M+H-H2O]+	399.107980	185.3
[M+HCOO]-	461.108921	201.4
[M+CH3COO]-	475.124571	222.4
[M+Na-2H]-	437.085386	192.7
[M]+	416.11017142	194.1
[M]-	416.11126858	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.117996

193.1

[M+Na]+

439.099938

200.6

[M-H]-

415.103444

196.4

[M+NH4]+

434.144543

201.1

[M+K]+

455.073878

198.4

[M+H-H2O]+

399.107980

185.3

[M+HCOO]-

461.108921

201.4

[M+CH3COO]-

475.124571

222.4

[M+Na-2H]-

437.085386

192.7

[M]+

416.11017142

194.1

[M]-

416.11126858

194.1

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

Chrysophanein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe