4,2',4'-trihydroxy-6'-methoxychalcone 4,4'-di-beta-glucoside (C28H34O15)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C28H34O15/c1-39-17-9-14(41-28-26(38)24(36)22(34)19(11-30)43-28)8-16(32)20(17)15(31)7-4-12-2-5-13(6-3-12)40-27-25(37)23(35)21(33)18(10-29)42-27/h2-9,18-19,21-30,32-38H,10-11H2,1H3/b7-4+

InChIKey

KTDKYPISSSYDJT-QPJJXVBHSA-N

Compound name

(E)-1-[2-hydroxy-6-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

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]+	611.197036	235.5
[M+Na]+	633.178978	238.7
[M-H]-	609.182484	231.3
[M+NH4]+	628.223583	236.3
[M+K]+	649.152918	233.4
[M+H-H2O]+	593.187020	224.5
[M+HCOO]-	655.187961	238.3
[M+CH3COO]-	669.203611	254.8
[M+Na-2H]-	631.164426	258.5
[M]+	610.18921142	242.7
[M]-	610.19030858	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.197036

235.5

[M+Na]+

633.178978

238.7

[M-H]-

609.182484

231.3

[M+NH4]+

628.223583

236.3

[M+K]+

649.152918

233.4

[M+H-H2O]+

593.187020

224.5

[M+HCOO]-

655.187961

238.3

[M+CH3COO]-

669.203611

254.8

[M+Na-2H]-

631.164426

258.5

[M]+

610.18921142

242.7

[M]-

610.19030858

242.7

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

4,2',4'-trihydroxy-6'-methoxychalcone 4,4'-di-beta-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe