Catechin 3',7-diglucoside (C27H34O16)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O

InChI

InChI=1S/C27H34O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-14(32)25(40-15(11)5-10)9-1-2-12(30)16(3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-5,14,17-38H,6-8H2

InChIKey

QTRNMQGMJVCPJM-UHFFFAOYSA-N

Compound name

2-[[3,5-dihydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)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]+	615.191976	234.8
[M+Na]+	637.173918	237.3
[M-H]-	613.177424	228.8
[M+NH4]+	632.218523	235.4
[M+K]+	653.147858	235.6
[M+H-H2O]+	597.181960	227.8
[M+HCOO]-	659.182901	237.3
[M+CH3COO]-	673.198551	241.4
[M+Na-2H]-	635.159366	258.4
[M]+	614.18415142	240.5
[M]-	614.18524858	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.191976

234.8

[M+Na]+

637.173918

237.3

[M-H]-

613.177424

228.8

[M+NH4]+

632.218523

235.4

[M+K]+

653.147858

235.6

[M+H-H2O]+

597.181960

227.8

[M+HCOO]-

659.182901

237.3

[M+CH3COO]-

673.198551

241.4

[M+Na-2H]-

635.159366

258.4

[M]+

614.18415142

240.5

[M]-

614.18524858

240.5

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

Catechin 3',7-diglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe