PubChemLite - Miscanthoside (C21H22O11)

Structural Information

Molecular Formula

SMILES

C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2

InChIKey

RAFHNDRXYHOLSH-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	451.12348	202.4
[M+Na]+	473.10542	212.0
[M+NH4]+	468.15002	204.5
[M+K]+	489.07936	211.4
[M-H]-	449.10892	205.5
[M+Na-2H]-	471.09087	200.9
[M]+	450.11565	204.1
[M]-	450.11675	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12348

202.4

[M+Na]+

473.10542

212.0

[M+NH4]+

468.15002

204.5

[M+K]+

489.07936

211.4

[M-H]-

449.10892

205.5

[M+Na-2H]-

471.09087

200.9

[M]+

450.11565

204.1

[M]-

450.11675

204.1

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

Miscanthoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe