PubChemLite - 7-hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside) (C34H32O15)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1C3=COC4=CC(=C(C(=C4C3=O)OC)OC)OC5C(C(C(C(O5)CO)O)O)OC(=O)/C=C\C6=CC=C(C=C6)O)OCO2

InChI

InChI=1S/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6-

InChIKey

MRZUIFKFQDDCQC-TWGQIWQCSA-N

Compound name

[2-[5,6-dimethoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

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]+	681.18141	256.6
[M+Na]+	703.16335	260.7
[M-H]-	679.16685	255.7
[M+NH4]+	698.20795	259.2
[M+K]+	719.13729	258.4
[M+H-H2O]+	663.17139	249.5
[M+HCOO]-	725.17233	260.6
[M+CH3COO]-	739.18798	264.1
[M+Na-2H]-	701.14880	275.1
[M]+	680.17358	271.9
[M]-	680.17468	271.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.18141

256.6

[M+Na]+

703.16335

260.7

[M-H]-

679.16685

255.7

[M+NH4]+

698.20795

259.2

[M+K]+

719.13729

258.4

[M+H-H2O]+

663.17139

249.5

[M+HCOO]-

725.17233

260.6

[M+CH3COO]-

739.18798

264.1

[M+Na-2H]-

701.14880

275.1

[M]+

680.17358

271.9

[M]-

680.17468

271.9

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

7-hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe