PubChemLite - Catechin 5-o-beta-d-apiofuranoside (C20H22O10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C20H22O10/c21-7-20(27)8-28-19(18(20)26)30-16-5-10(22)4-15-11(16)6-14(25)17(29-15)9-1-2-12(23)13(24)3-9/h1-5,14,17-19,21-27H,6-8H2/t14-,17+,18-,19-,20+/m0/s1

InChIKey

CQLVDGMTYYDVHM-YAVHWGEVSA-N

Compound name

(2R,3S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol

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	193.0
[M+Na]+	445.11052	198.7
[M-H]-	421.11402	196.9
[M+NH4]+	440.15512	200.4
[M+K]+	461.08446	198.0
[M+H-H2O]+	405.11856	187.0
[M+HCOO]-	467.11950	200.2
[M+CH3COO]-	481.13515	214.3
[M+Na-2H]-	443.09597	193.1
[M]+	422.12075	193.1
[M]-	422.12185	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.12858

193.0

[M+Na]+

445.11052

198.7

[M-H]-

421.11402

196.9

[M+NH4]+

440.15512

200.4

[M+K]+

461.08446

198.0

[M+H-H2O]+

405.11856

187.0

[M+HCOO]-

467.11950

200.2

[M+CH3COO]-

481.13515

214.3

[M+Na-2H]-

443.09597

193.1

[M]+

422.12075

193.1

[M]-

422.12185

193.1

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

Catechin 5-o-beta-d-apiofuranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe