Cassiaside (C20H20O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1

InChIKey

SBVZTBIAKFTNIJ-CZNQJBLBSA-N

Compound name

5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one

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]+	405.117996	191.0
[M+Na]+	427.099938	199.9
[M-H]-	403.103444	195.7
[M+NH4]+	422.144543	198.2
[M+K]+	443.073878	199.0
[M+H-H2O]+	387.107980	182.6
[M+HCOO]-	449.108921	201.4
[M+CH3COO]-	463.124571	218.3
[M+Na-2H]-	425.085386	193.7
[M]+	404.11017142	195.3
[M]-	404.11126858	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.117996

191.0

[M+Na]+

427.099938

199.9

[M-H]-

403.103444

195.7

[M+NH4]+

422.144543

198.2

[M+K]+

443.073878

199.0

[M+H-H2O]+

387.107980

182.6

[M+HCOO]-

449.108921

201.4

[M+CH3COO]-

463.124571

218.3

[M+Na-2H]-

425.085386

193.7

[M]+

404.11017142

195.3

[M]-

404.11126858

195.3

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

Cassiaside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe