2',5-digalloylhamamelofuranose (C20H20O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O

InChI

InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2

InChIKey

FEPAFOYQTIEEIS-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-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	203.7
[M+Na]+	507.074518	208.4
[M-H]-	483.078024	202.1
[M+NH4]+	502.119123	205.6
[M+K]+	523.048458	205.0
[M+H-H2O]+	467.082560	193.5
[M+HCOO]-	529.083501	208.1
[M+CH3COO]-	543.099151	223.7
[M+Na-2H]-	505.059966	221.9
[M]+	484.08475142	211.3
[M]-	484.08584858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.092576

203.7

[M+Na]+

507.074518

208.4

[M-H]-

483.078024

202.1

[M+NH4]+

502.119123

205.6

[M+K]+

523.048458

205.0

[M+H-H2O]+

467.082560

193.5

[M+HCOO]-

529.083501

208.1

[M+CH3COO]-

543.099151

223.7

[M+Na-2H]-

505.059966

221.9

[M]+

484.08475142

211.3

[M]-

484.08584858

211.3

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

2',5-digalloylhamamelofuranose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe