Genistein 7-o-(2-p-coumaroylglucoside) (C30H26O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)CO)O)O)O

InChI

InChI=1S/C30H26O12/c31-13-23-27(37)28(38)29(42-24(35)10-3-15-1-6-17(32)7-2-15)30(41-23)40-19-11-21(34)25-22(12-19)39-14-20(26(25)36)16-4-8-18(33)9-5-16/h1-12,14,23,27-34,37-38H,13H2/b10-3+

InChIKey

NRJJZSQAAJJXTJ-XCVCLJGOSA-N

Compound name

[4,5-dihydroxy-2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-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]+	579.149736	233.8
[M+Na]+	601.131678	237.2
[M-H]-	577.135184	241.3
[M+NH4]+	596.176283	230.4
[M+K]+	617.105618	237.9
[M+H-H2O]+	561.139720	221.6
[M+HCOO]-	623.140661	240.0
[M+CH3COO]-	637.156311	249.4
[M+Na-2H]-	599.117126	230.8
[M]+	578.14191142	236.4
[M]-	578.14300858	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.149736

233.8

[M+Na]+

601.131678

237.2

[M-H]-

577.135184

241.3

[M+NH4]+

596.176283

230.4

[M+K]+

617.105618

237.9

[M+H-H2O]+

561.139720

221.6

[M+HCOO]-

623.140661

240.0

[M+CH3COO]-

637.156311

249.4

[M+Na-2H]-

599.117126

230.8

[M]+

578.14191142

236.4

[M]-

578.14300858

236.4

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

Genistein 7-o-(2-p-coumaroylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe