Chembl550666 (C21H22O11)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C21H22O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-3,5,12,14,17,19-24,26-30H,4,6H2/t12-,14-,17-,19+,20-,21+/m1/s1

InChIKey

FNJRUYGFVNGXTL-UQBALUMJSA-N

Compound name

(2R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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]+	451.123476	204.1
[M+Na]+	473.105418	209.2
[M-H]-	449.108924	206.6
[M+NH4]+	468.150023	206.0
[M+K]+	489.079358	208.9
[M+H-H2O]+	433.113460	195.6
[M+HCOO]-	495.114401	207.2
[M+CH3COO]-	509.130051	224.7
[M+Na-2H]-	471.090866	201.0
[M]+	450.11565142	202.2
[M]-	450.11674858	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.123476

204.1

[M+Na]+

473.105418

209.2

[M-H]-

449.108924

206.6

[M+NH4]+

468.150023

206.0

[M+K]+

489.079358

208.9

[M+H-H2O]+

433.113460

195.6

[M+HCOO]-

495.114401

207.2

[M+CH3COO]-

509.130051

224.7

[M+Na-2H]-

471.090866

201.0

[M]+

450.11565142

202.2

[M]-

450.11674858

202.2

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

Chembl550666

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe