PubChemLite - Chembl561741 (C21H20O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20O12/c22-5-11-14(26)17(29)19(31)21(33-11)12-9(25)4-10-13(15(12)27)16(28)18(30)20(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21+/m1/s1

InChIKey

IDPMRJRWHIXCDU-DSTJRUDUSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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]+	465.10278	206.9
[M+Na]+	487.08472	213.5
[M-H]-	463.08822	209.2
[M+NH4]+	482.12932	207.7
[M+K]+	503.05866	213.7
[M+H-H2O]+	447.09276	197.8
[M+HCOO]-	509.09370	211.2
[M+CH3COO]-	523.10935	227.0
[M+Na-2H]-	485.07017	230.6
[M]+	464.09495	207.9
[M]-	464.09605	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10278

206.9

[M+Na]+

487.08472

213.5

[M-H]-

463.08822

209.2

[M+NH4]+

482.12932

207.7

[M+K]+

503.05866

213.7

[M+H-H2O]+

447.09276

197.8

[M+HCOO]-

509.09370

211.2

[M+CH3COO]-

523.10935

227.0

[M+Na-2H]-

485.07017

230.6

[M]+

464.09495

207.9

[M]-

464.09605

207.9

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

Chembl561741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe