PubChemLite - Glucofrangulin b (C26H28O14)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@]5(COC[C@@]5(CO)O)O

InChI

InChI=1S/C26H28O14/c1-10-2-12-17(14(29)3-10)21(32)18-13(19(12)30)4-11(40-26(36)9-37-8-25(26,35)7-28)5-15(18)38-24-23(34)22(33)20(31)16(6-27)39-24/h2-5,16,20,22-24,27-29,31,33-36H,6-9H2,1H3/t16-,20-,22+,23-,24-,25-,26-/m1/s1

InChIKey

SOAOUDVXSAIAHD-XXLFKDOXSA-N

Compound name

6-[(3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-3-yl]oxy-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

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]+	565.15518	222.4
[M+Na]+	587.13712	222.4
[M+NH4]+	582.18172	221.8
[M+K]+	603.11106	227.5
[M-H]-	563.14062	215.1
[M+Na-2H]-	585.12257	235.8
[M]+	564.14735	219.7
[M]-	564.14845	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15518

222.4

[M+Na]+

587.13712

222.4

[M+NH4]+

582.18172

221.8

[M+K]+

603.11106

227.5

[M-H]-

563.14062

215.1

[M+Na-2H]-

585.12257

235.8

[M]+

564.14735

219.7

[M]-

564.14845

219.7

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

Glucofrangulin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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