Catechin 3'-glucoside (C21H24O11)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)OC4[C@H]([C@H]([C@@H](C(O4)CO)O)O)O)O

InChI

InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-3-8(1-2-11(15)24)20-13(26)6-10-12(25)4-9(23)5-14(10)30-20/h1-5,13,16-29H,6-7H2/t13-,16?,17+,18-,19-,20?,21?/m0/s1

InChIKey

ZZTOVZGFHZQEAT-JUZNXHDUSA-N

Compound name

(3S)-2-[4-hydroxy-3-[(3S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromene-3,5,7-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]+	453.139146	203.5
[M+Na]+	475.121088	207.5
[M-H]-	451.124594	205.6
[M+NH4]+	470.165693	205.1
[M+K]+	491.095028	207.6
[M+H-H2O]+	435.129130	194.7
[M+HCOO]-	497.130071	206.5
[M+CH3COO]-	511.145721	223.4
[M+Na-2H]-	473.106536	201.2
[M]+	452.13132142	201.9
[M]-	452.13241858	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.139146

203.5

[M+Na]+

475.121088

207.5

[M-H]-

451.124594

205.6

[M+NH4]+

470.165693

205.1

[M+K]+

491.095028

207.6

[M+H-H2O]+

435.129130

194.7

[M+HCOO]-

497.130071

206.5

[M+CH3COO]-

511.145721

223.4

[M+Na-2H]-

473.106536

201.2

[M]+

452.13132142

201.9

[M]-

452.13241858

201.9

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

Catechin 3'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe