PubChemLite - Formononetin 7-(2-p-hydroxybenzoylglucoside) (C29H26O11)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC=C(C=C5)O

InChI

InChI=1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3

InChIKey

PDHVVKASGTXJHE-UHFFFAOYSA-N

Compound name

[4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl] 4-hydroxybenzoate

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]+	551.15478	227.5
[M+Na]+	573.13672	231.8
[M-H]-	549.14022	237.4
[M+NH4]+	568.18132	226.5
[M+K]+	589.11066	233.0
[M+H-H2O]+	533.14476	215.1
[M+HCOO]-	595.14570	236.9
[M+CH3COO]-	609.16135	246.3
[M+Na-2H]-	571.12217	226.0
[M]+	550.14695	231.9
[M]-	550.14805	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.15478

227.5

[M+Na]+

573.13672

231.8

[M-H]-

549.14022

237.4

[M+NH4]+

568.18132

226.5

[M+K]+

589.11066

233.0

[M+H-H2O]+

533.14476

215.1

[M+HCOO]-

595.14570

236.9

[M+CH3COO]-

609.16135

246.3

[M+Na-2H]-

571.12217

226.0

[M]+

550.14695

231.9

[M]-

550.14805

231.9

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

Formononetin 7-(2-p-hydroxybenzoylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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