PubChemLite - Schembl30099890 (C21H22O11)

Structural Information

Molecular Formula

SMILES

C1C(=O)C2=C(C=C(C=C2OC1(C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C21H22O11/c22-8-15-17(26)18(27)19(28)20(31-15)30-11-5-12(24)16-13(25)7-21(29,32-14(16)6-11)9-1-3-10(23)4-2-9/h1-6,15,17-20,22-24,26-29H,7-8H2/t15-,17-,18+,19-,20-,21?/m1/s1

InChIKey

XXYNRADJSINGEO-JIZMHTQASA-N

Compound name

2,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-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]+	451.12348	201.7
[M+Na]+	473.10542	206.8
[M-H]-	449.10892	205.0
[M+NH4]+	468.15002	205.8
[M+K]+	489.07936	207.2
[M+H-H2O]+	433.11346	193.4
[M+HCOO]-	495.11440	206.4
[M+CH3COO]-	509.13005	222.3
[M+Na-2H]-	471.09087	202.0
[M]+	450.11565	201.1
[M]-	450.11675	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.12348

201.7

[M+Na]+

473.10542

206.8

[M-H]-

449.10892

205.0

[M+NH4]+

468.15002

205.8

[M+K]+

489.07936

207.2

[M+H-H2O]+

433.11346

193.4

[M+HCOO]-

495.11440

206.4

[M+CH3COO]-

509.13005

222.3

[M+Na-2H]-

471.09087

202.0

[M]+

450.11565

201.1

[M]-

450.11675

201.1

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

Schembl30099890

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe