Ent-afzelechin-7-o-beta-d-glucopyranoside (C21H24O10)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O)O

InChI

InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-5-13(24)12-7-14(25)20(30-15(12)6-11)9-1-3-10(23)4-2-9/h1-6,14,16-28H,7-8H2/t14-,16-,17-,18+,19-,20+,21-/m1/s1

InChIKey

BUZPALUBBJZNNV-ZZIZYRMTSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[[(2S,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	437.144206	200.1
[M+Na]+	459.126148	204.2
[M-H]-	435.129654	203.2
[M+NH4]+	454.170753	203.0
[M+K]+	475.100088	203.7
[M+H-H2O]+	419.134190	191.3
[M+HCOO]-	481.135131	204.6
[M+CH3COO]-	495.150781	220.5
[M+Na-2H]-	457.111596	198.6
[M]+	436.13638142	198.2
[M]-	436.13747858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.144206

200.1

[M+Na]+

459.126148

204.2

[M-H]-

435.129654

203.2

[M+NH4]+

454.170753

203.0

[M+K]+

475.100088

203.7

[M+H-H2O]+

419.134190

191.3

[M+HCOO]-

481.135131

204.6

[M+CH3COO]-

495.150781

220.5

[M+Na-2H]-

457.111596

198.6

[M]+

436.13638142

198.2

[M]-

436.13747858

198.2

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

Ent-afzelechin-7-o-beta-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe