PubChemLite - Bracteatin 6-o-glucoside (C21H20O12)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)/C=C\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)31-8-4-9(23)15-12(5-8)32-13(17(15)27)3-7-1-10(24)16(26)11(25)2-7/h1-5,14,18-26,28-30H,6H2/b13-3-/t14-,18-,19+,20-,21-/m1/s1

InChIKey

SFXSFWVZPKEDPA-KJOZQHLTSA-N

Compound name

(2Z)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3-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	202.3
[M+Na]+	487.08472	207.8
[M-H]-	463.08822	205.4
[M+NH4]+	482.12932	205.4
[M+K]+	503.05866	207.3
[M+H-H2O]+	447.09276	195.7
[M+HCOO]-	509.09370	207.9
[M+CH3COO]-	523.10935	225.1
[M+Na-2H]-	485.07017	198.6
[M]+	464.09495	203.2
[M]-	464.09605	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10278

202.3

[M+Na]+

487.08472

207.8

[M-H]-

463.08822

205.4

[M+NH4]+

482.12932

205.4

[M+K]+

503.05866

207.3

[M+H-H2O]+

447.09276

195.7

[M+HCOO]-

509.09370

207.9

[M+CH3COO]-

523.10935

225.1

[M+Na-2H]-

485.07017

198.6

[M]+

464.09495

203.2

[M]-

464.09605

203.2

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

Bracteatin 6-o-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe