PubChemLite - Hamamelitannin [mi] (C20H20O14)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@](COC(=O)C2=CC(=C(C(=C2)O)O)O)(C=O)O)O)O

InChI

InChI=1S/C20H20O14/c21-6-20(32,7-34-19(31)9-3-12(24)16(28)13(25)4-9)17(29)14(26)5-33-18(30)8-1-10(22)15(27)11(23)2-8/h1-4,6,14,17,22-29,32H,5,7H2/t14-,17-,20-/m1/s1

InChIKey

STINYPFJROKCKD-WIBUTAKZSA-N

Compound name

[(2R,3R,4R)-4-formyl-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxypentyl] 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	200.4
[M+Na]+	507.07452	203.8
[M+NH4]+	502.11912	204.1
[M+K]+	523.04846	209.2
[M-H]-	483.07802	193.0
[M+Na-2H]-	505.05997	196.5
[M]+	484.08475	197.6
[M]-	484.08585	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.09258

200.4

[M+Na]+

507.07452

203.8

[M+NH4]+

502.11912

204.1

[M+K]+

523.04846

209.2

[M-H]-

483.07802

193.0

[M+Na-2H]-

505.05997

196.5

[M]+

484.08475

197.6

[M]-

484.08585

197.6

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

Hamamelitannin [mi]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe