1,6-bis-o-galloyl-beta-d-glucose (C20H20O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O

InChI

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

InChIKey

LYGRISUQIZNHGM-IVABAYMNSA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 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]+	485.092576	207.8
[M+Na]+	507.074518	211.7
[M-H]-	483.078024	204.5
[M+NH4]+	502.119123	209.0
[M+K]+	523.048458	207.3
[M+H-H2O]+	467.082560	193.1
[M+HCOO]-	529.083501	211.5
[M+CH3COO]-	543.099151	227.3
[M+Na-2H]-	505.059966	229.5
[M]+	484.08475142	216.2
[M]-	484.08584858	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.092576

207.8

[M+Na]+

507.074518

211.7

[M-H]-

483.078024

204.5

[M+NH4]+

502.119123

209.0

[M+K]+

523.048458

207.3

[M+H-H2O]+

467.082560

193.1

[M+HCOO]-

529.083501

211.5

[M+CH3COO]-

543.099151

227.3

[M+Na-2H]-

505.059966

229.5

[M]+

484.08475142

216.2

[M]-

484.08584858

216.2

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

1,6-bis-o-galloyl-beta-d-glucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe