PubChemLite - Schembl5275900 (C21H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

InChI

InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(31-14)32-20-11(25)6-13-15(17(20)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,16,18-19,21-23,25-29H,7H2/t14-,16-,18+,19-,21+/m1/s1

InChIKey

OMLROHMANJRCLP-QOUKUZOOSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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]+	449.10784	201.2
[M+Na]+	471.08978	207.8
[M-H]-	447.09328	205.5
[M+NH4]+	466.13438	203.7
[M+K]+	487.06372	207.7
[M+H-H2O]+	431.09782	191.9
[M+HCOO]-	493.09876	208.7
[M+CH3COO]-	507.11441	223.6
[M+Na-2H]-	469.07523	200.8
[M]+	448.10001	203.1
[M]-	448.10111	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10784

201.2

[M+Na]+

471.08978

207.8

[M-H]-

447.09328

205.5

[M+NH4]+

466.13438

203.7

[M+K]+

487.06372

207.7

[M+H-H2O]+

431.09782

191.9

[M+HCOO]-

493.09876

208.7

[M+CH3COO]-

507.11441

223.6

[M+Na-2H]-

469.07523

200.8

[M]+

448.10001

203.1

[M]-

448.10111

203.1

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

Schembl5275900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe