PubChemLite - 4beta-(2-aminoethylthio)epicatechin 3-gallate (C24H23NO10S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)SCCN)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O

InChI

InChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2

InChIKey

BUOJWHRWJNBBQB-UHFFFAOYSA-N

Compound name

[4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 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]+	518.11153	215.3
[M+Na]+	540.09347	219.1
[M-H]-	516.09697	217.1
[M+NH4]+	535.13807	215.9
[M+K]+	556.06741	216.7
[M+H-H2O]+	500.10151	206.5
[M+HCOO]-	562.10245	218.7
[M+CH3COO]-	576.11810	237.8
[M+Na-2H]-	538.07892	212.4
[M]+	517.10370	217.3
[M]-	517.10480	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.11153

215.3

[M+Na]+

540.09347

219.1

[M-H]-

516.09697

217.1

[M+NH4]+

535.13807

215.9

[M+K]+

556.06741

216.7

[M+H-H2O]+

500.10151

206.5

[M+HCOO]-

562.10245

218.7

[M+CH3COO]-

576.11810

237.8

[M+Na-2H]-

538.07892

212.4

[M]+

517.10370

217.3

[M]-

517.10480

217.3

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

4beta-(2-aminoethylthio)epicatechin 3-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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