PubChemLite - Hamamelitannin (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]+	485.09258	203.1
[M+Na]+	507.07452	207.9
[M+NH4]+	502.11912	202.6
[M+K]+	523.04846	208.8
[M-H]-	483.07802	200.0
[M+Na-2H]-	505.05997	219.0
[M]+	484.08475	202.0
[M]-	484.08585	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.09258

203.1

[M+Na]+

507.07452

207.9

[M+NH4]+

502.11912

202.6

[M+K]+

523.04846

208.8

[M-H]-

483.07802

200.0

[M+Na-2H]-

505.05997

219.0

[M]+

484.08475

202.0

[M]-

484.08585

202.0

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

Hamamelitannin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe