PubChemLite - ((2r,3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-4-yl) 3,4,5-trihydroxybenzoate (C20H20O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)O)CO)O

InChI

InChI=1S/C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17-,20-/m1/s1

InChIKey

LRRLFFLVWQTQGZ-WRMYNCHHSA-N

Compound name

[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate

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]+	485.09258	207.8
[M+Na]+	507.07452	211.7
[M-H]-	483.07802	204.5
[M+NH4]+	502.11912	209.0
[M+K]+	523.04846	207.3
[M+H-H2O]+	467.08256	193.1
[M+HCOO]-	529.08350	211.5
[M+CH3COO]-	543.09915	227.3
[M+Na-2H]-	505.05997	229.5
[M]+	484.08475	216.2
[M]-	484.08585	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.09258

207.8

[M+Na]+

507.07452

211.7

[M-H]-

483.07802

204.5

[M+NH4]+

502.11912

209.0

[M+K]+

523.04846

207.3

[M+H-H2O]+

467.08256

193.1

[M+HCOO]-

529.08350

211.5

[M+CH3COO]-

543.09915

227.3

[M+Na-2H]-

505.05997

229.5

[M]+

484.08475

216.2

[M]-

484.08585

216.2

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

((2r,3r,4s,5r,6r)-2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-4-yl) 3,4,5-trihydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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