PubChemLite - Nsc695597 (C21H20O13)

Structural Information

Molecular Formula

SMILES

C1=C(C(=CC(=C1O)O)O)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O

InChI

InChI=1S/C21H20O13/c22-4-11-14(27)17(30)19(32)21(34-11)12-9(26)3-10-13(15(12)28)16(29)18(31)20(33-10)5-1-7(24)8(25)2-6(5)23/h1-3,11,14,17,19,21-28,30-32H,4H2

InChIKey

YHQOEBIHPWOMKE-UHFFFAOYSA-N

Compound name

3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)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]+	481.09768	209.9
[M+Na]+	503.07962	215.1
[M-H]-	479.08312	205.5
[M+NH4]+	498.12422	211.6
[M+K]+	519.05356	210.6
[M+H-H2O]+	463.08766	201.1
[M+HCOO]-	525.08860	214.1
[M+CH3COO]-	539.10425	230.4
[M+Na-2H]-	501.06507	231.9
[M]+	480.08985	219.4
[M]-	480.09095	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.09768

209.9

[M+Na]+

503.07962

215.1

[M-H]-

479.08312

205.5

[M+NH4]+

498.12422

211.6

[M+K]+

519.05356

210.6

[M+H-H2O]+

463.08766

201.1

[M+HCOO]-

525.08860

214.1

[M+CH3COO]-

539.10425

230.4

[M+Na-2H]-

501.06507

231.9

[M]+

480.08985

219.4

[M]-

480.09095

219.4

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

Nsc695597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe