PubChemLite - Catechin 7-xyloside (C20H22O10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1

InChIKey

UQKKDJWFQBNZBJ-MLYGIHNMSA-N

Compound name

(2S,3R,4S,5R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol

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]+	423.12858	195.9
[M+Na]+	445.11052	200.5
[M-H]-	421.11402	199.2
[M+NH4]+	440.15512	199.3
[M+K]+	461.08446	200.1
[M+H-H2O]+	405.11856	187.3
[M+HCOO]-	467.11950	200.7
[M+CH3COO]-	481.13515	217.6
[M+Na-2H]-	443.09597	194.8
[M]+	422.12075	193.6
[M]-	422.12185	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.12858

195.9

[M+Na]+

445.11052

200.5

[M-H]-

421.11402

199.2

[M+NH4]+

440.15512

199.3

[M+K]+

461.08446

200.1

[M+H-H2O]+

405.11856

187.3

[M+HCOO]-

467.11950

200.7

[M+CH3COO]-

481.13515

217.6

[M+Na-2H]-

443.09597

194.8

[M]+

422.12075

193.6

[M]-

422.12185

193.6

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

Catechin 7-xyloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe